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1. Figure 2 4 ADJUSTED Stream CAUSTIC NEUTRALIZED LIQ Phase Aqueous Aqueous Temperature C 3 0000E 01 3 9575E 01 Pressure atm 1 0000E 00 1 0000E 00 pH 1 3667E 01 9 0000E 00 Total mol hr 2 5761E 02 6 0689E 02 Flow Units mol hr mol hr H20 2 4865E 02 5 9556E 02 CO2 6 2908E 05 NH3 1 5754E 00 SO2 1 1521E 10 OHION 4 4796E 00 4 8728E 04 CO3ION 1 4225E 02 H30ION 1 0738E 13 1 8788E 08 HCO3ION 5 5992E 02 HSO3ION 1 7551E 03 NH2CO2ION 5 4431E 02 NH4ION 1 8970E 00 OLI ESP User Guide Getting Started e 58 SO3ION 3 3547E 01 H2S04 4 9851E 22 HCL 1 6770E 17 SO3 HSO4ION 6 4182E 08 CLION 2 6498E 01 SO4ION 2 6498E 00 NAOH 1 1565E 10 2 5056E 14 NAION 4 4796E 00 4 4796E 00 Total g hr 4 6587E 03 1 1192E 04 Volume m3 hr 4 4866E 03 1 0935E 02 Enthalpy cal hr 1 7469E 07 4 1533E 07 Density g m3 1 0384E 06 1 0235E 06 Vapor fraction Solid fraction Organic fraction Osmotic Pres atm 4 8753E 01 2 1601E 01 Redox Pot volts lonic Strength 1 7389E 02 1 5450E 02 The most recent values for this example can be found on the OLI Support website http support olisystems com Documents Manuals OLI ESP OLI ESP User Guide Getting Started e 59 Another Advanced Tour of ESP Process We have just seen that a control block combined with mix blocks and manipulate blocks can be used to control the pH of a stream Frequently a pr
2. OLI ESP User Guide Process Applications e 355 OLI ESP User Guide Process Applications e 356 OLI ESP User Guide Process Applications e 357 OLI ESP User Guide Process Applications e 358 OLI ESP User Guide Process Applications e 359 Heat Exchange For this application the Heat Exchange Block is used to simulate the heat transfer between two aqueous streams The simple Chemistry Model previously described in this section is used for this example Process Summary The process involves a waste effluent stream being heated to a specified temperature using a utility water stream The utility stream inlet and outlet temperatures are known and the simulation is used to determine the utility flow required to provide the specified heat duty Generally this block is used as part of a process involving several process blocks However the block is operated individually for this example Process Build On naming the process block e g WASTE HEATING the process entry stream to the block is named e g WASTE and its parameters
3. e nc cnn ran arara cn nnnn cnn nnnnnn nenes 22 Chemistry Models cccccccssssssecececsssesseaececccsseeseaeeeeescseseeeaeeeeeeeseesesaeeeeesceseeseaaeseeeesseesesaseseseseaaeeesess 24 OL TOO Kiba 24 OLILEXPreSS 0 ici 25 MaterAnalyZeR sda sei aeeai Ueeus ce eaa r code a aE EEEE Eiaha eera EEEa EE alot A EANET cas 25 POCNEM eeraa aet aaa AnKa Aa E EEEE sab ANE EAE AER ERRE a ARE NESKEA E EE dos RO 26 OLI Specialty Software Packages ccssccccccccessessssesecececesseneaeeeeecssseseeaeaeesescesseeaaeseeecssesesaeaeeeeeseaeeeeseeeees 27 The Environmental Simulation Program ESP ccccnnonocococnnononnnanononnnnnnnononanononnnnnonannnnnnnnnnnnnnnannnnnnnnnos 27 A as sara rn isto i spo rs tasas DR e rercr a Sab SAR a AA ga pe 29 OLICSP Lai ei ra 29 OLI ScratchPad and SUI Sii a A AEE EEEREN REER 30 User Mandato a daa 31 Chapter 2 Getting Started esmort eo O SUNS eE Eea eer Ea Eae E ete meneeetes sree 33 Hardware and Software Specifications ccscssccccccssssssssseeececssesenaeeeeeeecesseseeaeseeeescessesaeaeeeeessseseneeeeesees 33 Getting Started Suggestions 0 0 eecsessssecececessessaeseceeecseseseaseceeessseseuseeeeeesceseeseeaeseeeesceeseaaeeecaaeaeeeeeeesees 34 A RA TO 37 A Tour of the OLI DatabooK mimica 38 A Tour Of ESP Process ici A cala 43 An Advanced Tour of ESP Process rr nn nn nn nn anar anne rre nn aran arara nn anne nnnnnnneninns 53 Another Advanced Tour of ESP Process
4. rare cnn cnn ran nn anna nana cnn nn ncnnnnnnnnnns 60 Chapter 3 Dti da 69 OU Mii ada 69 General Description sonei aa id 69 OLI ESP User Guide Overview e 3 CONTENTE a ts A A Aa 70 Chapter Descrip ii e o a do 72 Species CA did 72 Synonyms ChapLer iria a A lia eves 79 Experimental Chapter dd do lo ad TEEN 80 Interactions CA ai 80 biterature Chia pte A ET 81 Structures Chapter ga AA AA A Sacks va A At AA Mesias shes ed 82 Coprecipitation CAR dis 82 SA E AN eet 82 Redox Cha ptent A AAA A A olds AAA th 83 El CCAA ad 83 LOCATING APR dias 83 Search By Databook Catalog cccononocconncncnncnnononnnnnnnonnononnnnnnnnnnnnnnnonnnnnnnnnnnno nn nnnnnnnncnnnne nn nnnnnnnnrnnnnnss 84 Search By SPECIES AO MU o E 85 Search by Species NaMe cnica a COEN aa sta sessao deeds talves seas 87 Search by Periodic Table assar svissiaaniaio css soa nta a Ada RA 89 Search by PASO SPeCIeS sanear sessessnian gar asn tan aa a 91 Search BY Eoo A ENA cas A A SEL ah 92 References Sci a 92 EQUATIONS SECEION cc A De aaa NUA STA 94 Material Codes Section ii din 95 l n Codes ii eee an ee a eed eee 96 Reviewing Species Data mas seis E ee ees ee ee ee a A Ae ee cando Sana 98 Display Wits ssc A A ok ites te hea DARE vob San da AS Pe esa Ss A Ad 98 SPECIES Data iii A Sete ae ee oe ee ee ee es 99 MO E E NA 99 Synonym Chapter Data ReVICW cccsscccccccessesenseseeeeecesseaeeeeeceseesesaeaeeeeeceseeseaseseeeescessaeaeeeesensaea
5. NIOHION CAION Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction SOLId fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Tonic Strength OLI ESP User Guide 33420 3 0898E 13 2 3778E 02 76774 2 2745E 11 26824 4740 5 4 5194E 03 1 7056E 07 32072 245 43 2 0903 Process Applications e 409 STREAM TO FROM EFFLUENT 1 SEPARATE STAGE1 PRECIPITATOR STAGE1 Temperature C 32 130 Pressure atm 1 0000 pH 3 1641 Total mol hr 523 99 mol hr H20 510 24 HCL 2 8120E 09 FEIIIOH3 10778 FECL3 6 2883E 07 NIOH2 4 7034E 14 OHION 3 6181E 10 CAOHION 4 5022E 11 CLION 7 5164 FETIIT2OH2TON 6 5779E 09 FEIIICL2ION 3 5560E 05 FEIIICL4ION 7 3284E 09 FEIIICLION 2 3665E 05 FEIIIION 3 4498E 03 FEIIIOH2ION 4 4803E 05 FEIIIOH4ION 5 3017E 13 FEIIIOHION 2 9937E 03 HION 8 2847E 03 OLI ESP User Guide MGION MGOHION NATION NICLION NIION NIOH3 ION NIOHION CAION Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction SOLId fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Ionic Strength 33420 6 0699E 10 4 7155 1 1710E 02 17981 1 7134E 21 6 2637E 08 26824 9644 7 9 3534E 03 3 5466E 07 2 0569E 04 7 6899E 02 67 697 96953 Process Applications e 410 STREAM EFFLUENT 2 TO PRECIPITATOR S
6. Keyword DATE GREF HREF SREF VREF CPRE ZRAC HKF OLI ESP User Guide Description Last modification date of the data Reference state 25 C 1 bar Gibbs free energy of formation Reference state enthalpy of formation Reference state entropy Reference state volume Reference state heat capacity Rackett Z value used in density calculations of organic liquids Helgeson Equation of State constants Databook e 74 HTYP EQUA CHAR IONC KFIT IONT STYP BINT SPR SURF OLI ESP User Guide Helgeson ion type lon T Aqueous chemical equilibrium equation Species ion charge OLI defined ion code Coefficients for predicting the equilibrium constant as a function of temperature and pressure maximum of 7 coefficient entries lon type Helgeson Solubility type This is a single integer value which assists in estimating the molecular species distribution between the aqueous and nonaqueous liquid phases The integer values used are O Species prefers the aqueous phase 1 Species prefers the nonaqueous liquid phase Binter Parameter which represents the self interaction contribution for an aqueous molecular species to its own activity coefficient Shannon Prewitt Radii Angstroms Surface Complexation Model Constants Databook e 75 Vapor Phase Information Keyword DATE ACEN TCRI PCRI VCRI BOIL VP GREF HREF SREF CPRE OLI ESP User Gu
7. MGOHION NAION NICLION NIION NIOH3 ION NIOHION OHION CACL2PPT CAOH2PPT FECL3PPT FEIIIOH3PPT MGCL2PPT MGOH2PPT NACLPPT NAOHPPT NIOH2PPT CACL2 1H20 CACL2 4H20 CACL2 6H20 FECL3 2 5H20 FECL3 2H20 FECL3 6H20 OLI ESP User Guide Process Applications e 501 MGCL2 6H20 NAOH 1H20 NICL2 6H20 SOLID SCALING TENDENCY 1 SOLIDS ALL EQUILIBRIUM EQUATIONS 1 EQUILIBRIUM CACL2 1H20 CAION 2CLION 1H20 CACL2 4H20 CAION 2CLION 4H20 CACL2 6H20 CAION 2CLION 6H20 CACL2PPT CAION 2CLION CAOH2 PPT CAION 20HION CAOHION CAION OHION FECL3 2 5H20 FEITIION 3CLION 2 5H20 FECL3 2H20 FEIIIION 3CLION 2H20 F Ibal CL3 6H20 FEIIIION 3CLION 6H20 F zal CL3AQ FEIIICL2ION CLION F zal CL3PPT FEIIIION 3CLION FEIII2Z2OH210N 2FEIIIION 20HION FEIIICL2ION FEIIICLION CLION FEIIICL4ION FECL3AQ CLION FEIIICLION FEIIIION CLION OLI ESP User Guide Process Applications e 502 FEIIIOH2ION FEIIIOHION OHION FEIIION3AQ FEIIIOH2ION OHION FEIIIOH3PPT FEIIIION 30HION FEIIIOH4 ION FEIIIOH3AQ OHION FEIIIOHION FEIIIION OHION H20 HION OHION H20VAP H20 HCLAQ HION CLION HCLVAP HCLAQ MGCL2 6H20 MGION 2CLION 6H20 MGCL2PPT MGION 2CLION MGOH2 PPT MGION 20HION MGOHION MGION OHION NACLPPT NAION CLION NAOH 1H20 NAION OHION H20 NAOHPPT NAION OHION NICL2 6H20 NIION 2CLION 6H20 NICLION N
8. OLI Streams The purpose of the OLI Streams facility is to convert an ionically based reconciled WaterAnalyzer stream into a molecular species based stream for use with Process Blocks in ESP Process Guess This facility allows the user to specify an initial estimate for the amount of species to be added to a sample in order to reconcile pH This facility is normally used when required sample pH values differ greatly from OLI calculated pH valued due to an incomplete water analysis being supplied Labentry Approximately 100 primary anion and cation species are collected in a databank produces specifically for working with the WaterAnalyzer in ESP Process At this time the LabEntry facility can only be used when specifying WaterAnalyzer Chemistry Models OLI ESP User Guide Reference e 538 Reconcile Electroneutrality Typically most water analyses have either an excess positive or negative charge Five options are available through the Reconcile facility to balance the excess charge Dominant lon The addition of the dominant anion cation present in the sample User Choice The addition of a user specified anion cation Na CI The addition of Na or CI ions Prorate A percentage increase in all user defined anion cation concentrations Make Up lon The addition or subtraction of a single anion or cation Reconcile pH The reconciliation of pH from the calculated value to the required user entered value is achieved by one
9. SO3VAP SO3AQ A BIOREACTION BIOREACTION REACALL BIOMASS BUGHACTIVSUS BUGHINERTSUS REAC1 HETERO SUBSTRATE WASTEAQ CL 2 S 5 P 1 THOD 226 4 TON 14 0067 THERMO WASTEAQ MATC 2170 STOI 1 RATE 2 YIELD 3 DECAY 022 KSUB 22 REAC2 HETERO SUBSTRATE ACETACIDAQ C 2 H 4 0 2 RATE 0 36 OLI ESP User Guide Process Applications e 512 KSUB 40 0 ANAF 0 0 REAC3 AUTO BIOMASS BUGAACTIVSUS BUGAINERTSUS RATE 02 YIELD 1 END Non Electrolyte Chemistry Models This chapter describes in detail the generation of Non Electrolyte Chemistry Models for use in the previously described block applications In particular Chemistry Models are described which include the following additional chemical phenomena e Reaction Kinetics e Selected Species Chemical Equilibria The procedures to generate these Chemistry Models are described in detail The two models included relate to the Distillation and Incinerator Block applications previously described in this section Non Electrolyte Chemistry Model With Selected Species Equilibrium The following Chemistry Model describes a vapor phase system involving species equilibrium The model is generated to simulate the incineration of an organic waste gas stream which is described in Incinerator Block on page 415 of this section Process Chemistry The Chemistry Model is created to simulate the organic waste gas stream and the oxidation vapor stream equilibria The following species are
10. Stage Temperature C 10 25 9 25 1 25 The organic flow from the column defined as the vapor distillate flow is estimated as 4250 mol hr A zero liquid reflux flow from the column is also specified Spec Controls No controls are required for this example OLI ESP User Guide Process Applications e 377 Exchanger Duties For this particular example no condenser and reboiler duty estimations are required Tray Efficiencies This option is not used for this particular example as the trays are assumed to be 100 efficient Configuration The Config facility is not used for this particular example as no condenser reboiler pumparounds or additional streams are required The process definition is now complete and the format of the block display is as follows MIX1 Process Extractor Block Define the Process Process Analysis The process definition can now be saved and the case executed using the Process Analysis mode of ESP Summary On completing the Process Analysis a results summary can be produced using the Summary mode The output at the end of this section summarizes the process results for this example OLI ESP User Guide Process Applications e 378 The process streams to this Extractor shown on an ionic basis Caustic Waste Clean Stream Waste Hexane Solvent Caustic Phase Mixed Liquid Liquid Aqueous Temperature C 25 25 22 048 23 0489 Pressure atm
11. The run time beep present in ESP since version 1 0 can be an annoying noise Since it is driven by the PC Speaker and not via the sound card there are very few options to modify the sound In fact short of physically disabling the speaker you can only turn the speaker on or off This means that the POST power on self test beep will also not be turned on This is usually a minor issue Assumptions 1 You must be using Microsoft Windows XP or later 2 You must have sufficient privilege to make changes to your system registry files Procedure 1 Locate the My Computer icon on your desktop 2 Right click the My Computer icon 3 Select the Manage option OLI ESP User Guide Turn off the Run Time Beep e 564 Computer Management 4 Select View from menu and select Show Hidden Devices GB WE ATAJATARL controles dio IEEE 1394 Bus host controllers Ez Keyboards Ty Mee and other porta devices Ro Modems Ud menos MB Network adapters T Poi shans y Ports COMBAT D Processors w senre Digtal hoz controllers Y Sound video and game cortrulers 3 Sytem decos Displays legacy devices ard devices that are no hoewger iretalid G Human interface Devices ES IDE ATA ATAPI controllers E Mortos Say tenet manar ones TD Y Ports COMAL Processors senre Digtal hoz controllers 6 Double Click the item Beep OLI ESP User Guide Turn off the Run Tim
12. 29 167 272 290 292 307 311 314 316 390 391 393 394 398 421 431 433 474 REDOX oia sianiidos 18 28 109 182 185 186 Redox Chapter isis iii 83 185 Reduction Oxidation ooooonoconoccnooccnonoronnconnons 163 181 Multistage Condenser Types e 596 S Stripper 29 273 281 312 315 316 333 364 365 369 375 477 567 568 574 Saturator iii 29 273 290 297 Structures Chapter oooconcccconcononnooncnnnnoncononnnannonnnnnnons 82 109 Scratchpad seinsta 241 266 326 536 538 Synonyms Chapter serras 79 129 Search 38 84 85 86 87 89 90 91 92 95 97 105 117 140 149 197 227 529 530 531 T Select TES ii E ibn 65 330 Sensitivity 000 0 ccececseeseseseeseseeseseeeeees 29 273 315 316 TBP asia dois TAA EET E ERT EE ATATA 152 153 Separator 29 48 49 273 274 SOG iii TT TE 255 266 V Seth sereias dis atin r ceive 62 268 377 A rea 273 318 321 Vapor Target serenas 256 267 275 Sorption Chapter ionisere aa 82 109 Species Chapter 72 79 80 81 99 101 102 108 117 118 W 121 122 129 136 138 139 143 206 532 534 Watson Kin ao 153 156 Working in which mode oooooonccccocncocncocccoonnoonnconcnonnss 64 X Xcrystallizer ca a ssa ad ETs 274 OLI ESP User Guide Multistage Condenser Types e 597
13. Methyl mercaptan Sodium hydroxide Sodium sulfide Sodium carbonate Phase Formula H20 CH30H H2S CH3SH NaOH Na2S Na2C03 ESP Name H20 METHANOL H2S MEMERCAPTN NAOH NA2S NA2CO3 The user should create an Electrolyte Chemistry Model which considers the Vapor phase The Chemistry Model Definition can then be created Model Solver Generation The Model Solver files are then generated The format of the Chemistry Model Definition is shown at the end of this section 1 INPUT H20IN METHANOLIN H2SIN MEMERCAPTNIN NAOHIN NA2SIN NA2C03 IN CO21N OLI ESP User Guide INFLOWS Process Applications e 482 H2C031N NAHSIN NAHCO3 IN SPECIES 1 SPECIES j VAPORS CO2VAP H2OVAP H2SVAP MEMERCAPTNVAP METHANOLVAP i AQUEOUS H20 CO2AQ H2 SAQ MEMERCAPTNAQ METHANOLAQ NAHCO3AQ IONS CH3SION CO3 ION HCO3 ION OLI ESP User Guide Process Applications e 483 HION HSION NACO3 ION NAION OHION SION E PRECIPITATES HYDRATES i SUSPEND SOLIDS A EQUILIBRIUM EQUATIONS EQUILIBRIUM CO2A0 H20 HION HCO3 ION CO2VAP CO2A0 H20 HION OHION H20VAP H20 H2SAQ HION HSION H2SVAP H2SAQ HCO3 ION HION CO3 ION HSION HION SION MEMERCAPTNAQ CH3SION HION MEMERCAPTNVAP MEMERCAPTNAQ OLI ESP User Guide Process Applications e 484 METHANOLVAP METHANOLAQ NACO3 ION NAION CO3 ION NAHCO3AQ NAION HCO3
14. Solid fraction 0 002087556 0 002089486 Organic fraction Multi Stage Process Block Applications This chapter describes in detail specific applications for the Multi stage Process Blocks available in ESP Process The procedure for defining each block is described and the Process Analysis results are included for reference The Multi stage Process Blocks applications described in this chapter are Stripper This process block is being used to determine the feasibility of steam stripping several organics from a wastewater effluent Stripper Distillation This process block is being used to simulate a chemically reactive organic distillation process The vapor flow from the top of the column is controlled by modulating the condenser heat duty Absorber This process block is being used to determine the feasibility of removing sulfur contained in an off gas using a sodium hydroxide absorbing stream Preliminary column design parameters and caustic flow requirements are determined Solvent Extractor This process block is being used to simulate the extraction of phenol from a spent caustic stream using light gas oil as the solvent The solvent flow requirements are determined for a specific phenol removal The following sections describe each process in more detail OLI ESP User Guide Process Applications e 364 Stripper Block For this specific application the Electrolyte Stripper Block is used to determine th
15. 0 0215541 0 2504087 Flow Units mol hr mol hr mol hr mol hr H20 99 4423 0 002642344 4 33E 04 C13H28 4 40E 08 7 03E 06 0 178916 CO2 1 21E 12 7 73E 13 1 48E 13 BENZENE 0 0161743 0 0027836950 0705034 02 0 00121521 0 01612103 5 56E 04 NAHCO3 4 89E 08 CACO3 1 10E 05 0 0891269 OHION 0 178772 CAION 1 71E 04 CAOHION 1 52E 04 CO3ION 3 12E 04 HCO3ION 1 29E 06 HION 1 66E 12 NACO3ION 1 02E 05 NAION 0 178913 CAHCO3ION 5 26E 10 Total g hr 1799 98 8 92047 0 782199 38 5192 Volume m3 hr 0 00181427 3 29E 06 5 70E 04 5 34E 05 Enthalpy cal hr 6 77E 06 25625 2 93 4137 14794 6 Density g m3 992122 2 71E 06 1372 5 721308 Vapor fraction 1 OLI ESP User Guide Process Applications e 349 Solid fraction 1 Organic fraction 1 Osmotic Pres atm 5 16621 Redox Pot volts lonic Strength 0 100415 OLI ESP User Guide Process Applications e 350 OLI ESP User Guide Process Applications e 351 OLI ESP User Guide Process Applications e 352 OLI ESP User Guide Process Applications e 353 OLI ESP User Guide Process Applications e 354
16. 116 118 119 122 123 129 130 131 132 134 135 137 140 141 149 160 161 163 164 171 185 189 196 198 199 211 215 216 226 229 231 232 234 236 240 241 243 244 246 253 254 265 266 275 276 277 278 279 280 281 282 283 285 286 288 289 290 292 293 294 295 296 297 298 299 300 302 303 305 307 308 309 310 312 313 318 319 320 321 322 325 328 329 331 335 339 343 347 361 366 367 372 377 392 397 405 416 421 422 437 438 474 475 497 504 513 527 528 531 534 537 567 569 571 577 579 583 585 Adiabatic 48 49 56 255 266 275 293 297 298 317 ABU cic iss iadaico plena anda nidra iacslsidictsapeecdseteces 153 156 API Gravity iii 153 ASTM DILOO cocaina 152 ASTM D2887 iii 152 ASTM DB Oca vais Den erat A aaa 152 B Bioreactions 164 195 199 201 202 473 502 503 504 536 Bioreactor 28 200 201 270 272 291 306 307 420 421 425 Bromley ZemaitiS ooonooonncccoccnoocncoonononononononncnnnos 19 147 Bubble Point 242 255 266 275 339 C COV OEE e a E Cocettvnes 156 Chemical Kinetics oooonm m m m 163 167 211 212 Chemistry Model 24 25 26 28 29 30 45 46 47 48 55 69 95 145 146 147 148 159 160 161 162 164 165 170 182 186 187 188 189 196 199 202 203 204 206 209 210 211 215 216 217 225 226 227 228 229 230 231 2
17. 132 136 533 EXPOR sia 107 108 114 115 117 532 Extractor 28 271 281 288 311 314 316 333 364 376 379 380 484 567 583 587 F FeedForward ccccccccccccceseseeeseeeeeeeeens 28 271 313 315 O 271 318 320 321 H Heat Exchanger ooococonocccocccocnconcconno 28 271 274 279 375 Heat Transfer 271 283 286 Helgeson 19 74 75 112 113 124 127 147 Importanne 107 108 109 110 114 115 117 532 Incinerator 28 271 290 295 311 314 316 390 415 417 512 Interactions Chapter 80 91 103 108 119 133 lon Exchange 164 202 203 204 205 536 Isothermal 25 62 254 256 266 268 275 297 298 304 307 421 Lee Kesler O 156 Literature Chapter 81 92 95 97 109 119 123 127 128 129 132 134 135 136 140 203 534 Membrane ccccccccccssssscesscssssssseeeeeees 28 271 290 299 Mix 47 48 49 56 61 64 272 274 275 276 293 294 295 297 311 314 316 337 338 340 436 438 Mix Block 47 48 49 56 61 64 338 340 438 Mixed Solvent Electrolyte ooooooocooccooooo 19 168 Model Generation Options Allo Suicida ener 17 149 AIGENtIY 322 sd a acosa 149 BioEntry 149 196 197 198 199 503 504 OLI ESP User Guide lonxentry sis Petroleum Fractions cccccccssecessssseseeeeessseseess 149 151 Pseudo Components cocccccnocccnonoccnonan
18. 4 555E 05 6 402E 08 4 831E 05 1 847E 03 Unit 12 Stage 2 Neutralization Tank Temperature Pressure Initial volume H20 CO2 HNO3 NACL NA2C03 OLI ESP User Guide 26 6 C 1 0 atm 30 m 0 9927 mol frac 1 044E 06 1 296E 15 3 506E 03 2 195E 04 Process Applications e 460 CASO4 1 069E 07 MGCL2 1 436E 05 CACO3 2 305E 05 MGSO4 3 426E 05 NAHCO3 1 063E 03 NANO3 4 528E 05 Valve Specification The process values are then identified and their mode location capacity and type specified For this particular example all valves are of the linear type and their capacities are estimated from the steady state results Refer to Neutralizer Block pg 396 for further details Error Reference source not found shows the respective valve locations for the process The valve specifications should therefore be defined as Valve Number Downstream Node Capacity Valve Number m hr Type 1 1 120 LINE 2 4 120 LINE 3 5 120 LINE 4 2 3 LINE 5 3 1 LINE Each individual valve pressure function and override position if required is then specified For this particular example all valves use the pressure default setting f p 1 shown on the display The first part the simulation uses the same flows as those determined in the steady state analysis Refer to Neutralizer Block on page 396 Effluent flow 100 m hr 37 H2S04 Stage 1 2 15 m hr 37 H2504 Stage 2 0 666 m hr OLI ESP User Guide Process Applications e 461 H
19. 6 9965E 09 2 7623E 12 14927 5740 8 2 7467E 06 2 1326 8 7952E 09 79489 164 04 11 263 STREAM EFFLUENT TO NEUTRALIZER FROM Temperature Pressure atm pH Total mol hr H20 COCL2 CO2 H2S04 HCL HNO3 SO3 CASO4 MGSO4 NAHCO3 NANO3 CACO3 OHION CAION CANO3 ION CAOHION CLION C 23 000 1 0000 13 233 5 6041E 06 5 5013E 06 1 2226E 07 3 6176E 16 3 5615E 13 4 6587E 04 1 1374E 07 13835 94839 133 42 20546 21862 2 7176E 04 15038 20119 Process Applications e 399 CO3 ION HCO3 ION HION HSO4ION MGHCO3 ION MGION MGOHION NACO3 ION NAION NASO4 ION NO3 ION CAHCO3 ION SO4 ION MGOH2 Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction SOLId fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Tonic Strength OLI ESP User Guide 5630 3 1 6924 8 4852E 09 7 9123E 11 1 1803E 08 1 0833E 04 7 3615E 04 1667 4 54023 5 9342 256 73 7 3585E 06 83 658 1 0194E 08 99 741 3 8245E 11 7 3218E 05 6 5486E 02 134 12 60276 Process Applications e 400 STREAM INTERMEDIATE TO NEUTRALIZER 2 FROM NEUTRALIZER Temperature C 25 972 Pressure atm 1 0000 pH 11 000 Total mol hr 5 7104E 06 mol hr H20 COCL2 Co2 H2S04 HCL HNO3 SO3 CASO4
20. Additionally various column operating parameter information must be supplied by the user Column Parameters The column operating parameters are accessed using the Action Key and then by selecting the Parameters facility Five options are available Pressure Profile This option allows an accurate pressure profile to be specified This is done by specifying top and bottom stage pressures taking the reboiler and condenser into account If only one stage pressure is given a zero pressure drop through the column is assumed If no values are given the entire column is assumed to operate at atmospheric pressure Column Estimates This option allows stage operating temperatures vapor distillate and liquid reflux flow estimates to be specified The estimates for top and bottom stage temperature as well as the vapor distillate rate and liquid reflux flowrates must all be specified by the user The Esc Key is used to change displays Spec Controls This function is optional and allows the user to manipulate parameters e g heat exchanger duty to meet specifications in the column operation For example vapor and or liquid composition specifications stage operating temperature and vapor and or liquid stream flowrate specifications can all be achieved Exchanger Duties This option allows column and pumparound heat exchanger duties to be specified For columns using a condenser and or reboiler the user must define duties for the respective OLI
21. C D are product species OLI ESP User Guide Chemistry Models e 179 where the reaction kinetics are described by the user defined relationship rate K Aaq VOL where K 3 0 EXP 700 T x 20 LOG AION T VOL VOLLIQ 1000 Therefore the RATE section of the Model Definition file will be of the form RATE1 SPEC DEFINE KK 3 0 EXP 700 0 T DEFINE XX 20 0 LOG10 AION T DEFINE VOL VOLLIQ 1000 DEFINE RATE1 KK AAQ XX VOL END Extent of Reaction To determine the extent of reaction we need to the residence hold up time For both STD and SPEC type kinetics the rate variable has the units of mole hr In principle the rate can follow non Arrhenius kinetics and be very complicated The variable VOLLIQ is the internal variable for liquid volume and has units of Liters We must divide by 1000 to convert to m OLI ESP User Guide Chemistry Models e 180 Since the rate constant in STD kinetics has reciprocal m units we will multiply the RATE1 variable by the liquid volume to get RATE in mole hr In SPEC kinetics the user defines the rate It is recommended that a volume term be included such that the RATE calculated is in mole hr The EXTENT of reaction is then calculated by multiplying the RATE by the TSTEP TSTEP is the time step TSTEP should not be confused with TINC in DynaChem which is the DynaChem time step By default DynaChem sets TSTEP TINC Reduction Oxidation Reactions Reduction oxidat
22. Dissolved Gases After selecting the onic species to be considered and pressing the Enter Key the user is prompted to define any dissolved gases for the system It is advised that the Template Facility again be used and a selection made from the displayed listing of the common dissolved gases using the Arrow Keys and the lt Space Bar gt Neutrals And Organics After selecting the dissolved gases to be considered and pressing the Enter Key the user is prompted to define any neutral species to be considered including any organics in the model At present only three neutral species are displayed using the Template facility However the user can select any species to be included by using the Search facility A search of any databank can only be performed by Empirical Formula Reference Chapter 3 Databook for further details If a species of interest does not appear in the OLI supplied databanks it can be defined in a private databank and used in a Lab Entry Chemistry Model Inflows Listing After selecting the neutral and organic species to be considered and pressing the Enter Key the complete user defined species inflow listing is displayed OLI ESP User Guide ToolKit e 227 The ions selected by the user are displayed in OLI recognized format and are suffixed with the letter Z This species data entry is unique to Lab Entry Chemistry Models and cannot be used in any other type of model definition Also if the user has specified
23. ESP FRAME EDAT TERM DISK z xxx INPUT kkkxk INPUT H20IN WASTEIN ACETACIDIN BUGHACTIVIN BUGHINERTIN BUGAACTIVIN BUGAINERTIN CO2IN NH3 IN O2IN HNO3 IN N2IN H2SIN H2504 1N HCLIN H3P04 IN ACET2IN COCL2IN SO3 IN H4P207IN NH4ACETIN NH4NO3 IN OLI ESP User Guide Process Applications e 506 NH42HP04 2H201N NH42HPO4 IN NH42504 IN NH43 P04 3H20IN NH44H2C0331IN NH4CLIN NH4H2 PO4 IN NH4HC03 IN NH4HSIN P40101N H2C031N HNH2CO2 IN NH42CO3 IN NH42SIN NH43PO4IN NH40HIN SPECIES x SPECIES ACET2VAP ACETACIDVAP CO2VAP COCL2VAP H20VAP H2SO4VAP H2SVAP OLI ESP User Guide Process Applications e 507 HCLVAP HNO3VAP N2VAP NH3VAP O2VAP SO3VAP H20 WASTEAQ ACET2AQ ACETACIDAQ CO2A0 COCL2AQ H2SAQ H2504AQ H3PO4AQ H4P207AQ HCLAQ HNO3AQ N2AQ NH3AQ NH4ACETAQ NH4NO3 AQ O2AQ SO3AQ ACETATEION CLION CO3 ION OLI ESP User Guide Process Applications e 508 H2P207ION H2PO4ION H3P207ION HCO3 ION HION HP207ION HPO4ION HSION HSO4ION NH2 CO2 ION NH4 ION NH4 S04 ION NO3 ION OHION P2071I0N PO4ION SION SO4ION NH42HPO4 PPT NH42S04PPT NH44H2C033PPT NH4CLPPT NH4H2 PO4PPT NH4HCO3PPT NH4HSPPT NH4NO3 PPT P4010PPT OLI ESP User Guide Process Applications e 509 NH42HP04 2H20 NH43 P04
24. ION Aqueous ionic VAP Vapor PPT Anhydrous solid VH20 Hydrated solid SUS Suspended solid biotreatment SOL lon exchange media OLI ESP User Guide Chemistry Models e 160 Equilibrium Equations The Equilibrium Equations section lists all the equilibrium relationships developed automatically by the software and any user provided input to describe additional chemical phenomena for the defined chemical system Viewing The Model Definition The Model Definition file can be viewed by using the File facility after the file has been created Alternately all the related model files can be viewed after the Model Solver files have been generated This is achieved by using the Action Key to access the Utility facility An index of related model files are displayed and can be viewed accordingly These files are referenced by file extension identifiers namely File Extension Description MDL Chemistry Model Inflow Species lists inflow species defined for the Chemistry Model MOD Electrolyte Chemistry Model Definition lists inflows species in each phase and equilibrium relationships Also includes input for user defined chemical phenomena MD2 Non Electrolyte Chemistry Model Definition lists species inflows and any user defined chemical phenomena MOU Model Definition Log summarizes number of inflows created species and created equations produced in the Chemistry Model Definition file generation OLI ESP User Guide Chemi
25. OHION 4559 35 1286 16 CO3ION 161 681 557 506 HCO3ION 0 0581393 0 330027 HION 1 89E 09 2 07E 09 HSION 16 7552 48 7547 NACO3ION 519 637 123 525 NAION 8110 18 8506 27 SION 1345 51 2418 29 MEMERCAPTN 1104 79 3 94651 4 94883 OLI ESP User Guide Process Applications e 374 METHANOL 10624 7135 37 3488 66 CH3SION 1095 9 Total mol hr 120775 26696 98 38834 32 109034 Total g hr 2 27E 06 680976 799821 2 15E 06 Volume m3 hr 2 04291 364 347 1171 69 1 92093 Enthalpy cal hr 7 93E 09 1 30E 09 2 15E 09 7 00E 09 Vapor fraction 1 000001 0 9999994 Solid fraction Organic fraction BLOCK NAME Off Gas Scrubber BLOCK TYPE Stripper Duty cal hr Total Mass g hr Total Energy cal hr OLI ESP User Guide 8 50000E 07 In 2 95225E 06 9 23094E 09 Heat Exchanger Duties Out 2 95226E 06 9 14599E 09 Rel Diff 2 51107E 06 5 37388 Process Applications e 375 Stage Duty cal hr 8 50557E 07 Column Profile Stage Temperature C 6 Sds 5 96 4 95 3 95 2 95 dl 94 97222 31111 71667 43333 11111 32222 Solvent Extractor For this application the Solvent Extractor is used to simulate the extraction of phenol from a spent caustic stream using light gas oil as the solvent The Chemistry Model for this example is described in Electrolyte Chemistry Model For Solvent Extractor Example on page 485 of this section Process S
26. Press any key to continue You will receive a confirming prompt Simply press lt Enter gt to continue When the original screen which allowed you to begin Chemistry Model is refreshed you have completed preparing the Chemistry Model and you are now free to run any number of process simulations utilizing this chemistry or any subset thereof We are now ready to proceed with the next step on the tour Preparing to Build the Process e We are ready to define the individual unit operations which make up the process shown in Figure 2 1 First highlight the Process Build line on the current screen and then press lt Enter gt You will now see a series of unit operations called blocks groupings each containing several ESP Process Blocks The first block we are interested in is Conventional Blocks This selection should already be highlighted so simply press lt Enter gt to continue We will now see several icons for individual blocks that are available The Mix Block should be highlighted so just press lt Enter gt to access the facilities for describing the Mix Block e The Mix Block schematic will now appear on the screen with the cursor set at the Block Name field Simply type the name MIX1 and press lt Enter gt e The cursor is now at the name for the first feed stream Simply type BASE WASTE and press lt Enter gt e You will now be prompted to fill out the description of the physical state of the first feed stream You want to
27. The results can be displayed by selecting the Process Streams Results Display and Process Block Results Display Summary A copy of the results can be obtained using the Summary mode of ESP The output at the end of this section summarizes the process results for this example The streams for the Precipitator Block shown on an ionic basis STREAM 1M CAUSTIC 1 TO PRECIPITATOR STAGE1 Temperature C 25 000 FROM Pressure atm 1 0000 OLI ESP User Guide Process Applications e 407 pH 13 871 STREAM WASTE STREAM Total mol hr 271 19 TO PRECIPITATOR STAGE1 mol hr FROM H20 261 76 Temperature C 25 000 OHION 4 7154 Pressure atm 1 0000 HION 1 1430E 13 pH 4 1382E 02 NAION 4 7154 Total mol hr 257 49 mol hr Total g hr 4904 2 Volume m3 hr 4 7364E 03 H20 244 09 Enthalpy cal hr 1 8409E 07 HCL 2 9292E 06 Vapor fraction 0 0 FEIIIOH3 8 2839E 16 SOLId fraction 0 0 FECL3 2 0062E 04 Organic fraction 0 0 NIOH2 9 1929E 21 Osmotic Pres atm 49 671 OHION 9 5206E 14 Redox Pot volts 0 0 CAOHION 1 9470E 14 E Con 1 ohm cm 17347 CLION 7 4942 E Con cm2 ohm mol 174 24 FEIII20H2ION 7 9356E 13 Ionic Strength 1 0000 FEIIICL2ION 4 4343E 03 FEIIICL4ION 7 3403E 06 FEIIICLION 7 5336E 04 FEIIIION 10891 FEIIIOH2ION 1 9419E 10 FEIIIOH4ION 4 2999E 25 FEIIIOHION 2 3161E 05 HION 4 3973 OLI ESP User Guide Process Applications e 408 MGION MGOHION NICLION NIION NIOH3 ION
28. e Stripper e Absorber e Extractor The unit to be specified is selected from the display using the Arrow Keys and then the Enter Key Additional column specification facilities are available via the Action Key and then by selecting the Parameters and Config facilities These facilities are detailed for each individual unit OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 568 Distillation Stripper Unit This is a multi stage conventional or environmental unit allowing species in a liquid to be separated either by distillation or by the action of a countercurrent vapor stream i e stripper The unit can hold a maximum of 50 stages 10 feed streams and 10 exit streams When this block is selected the user can choose either an electrolyte column or a non electrolyte column if a non electrolyte model was created In the case of an electrolyte column an aqueous phase must be present in every liquid stream The liquid feed and or liquid product can contain both an aqueous and nonaqueous liquid phase and just an aqueous phase alone In the case of a non electrolyte column only the non electrolyte liquid phase exists electrolyte chemistry is not considered When this block is selected the user is forced to choose either a standard column or a mass transfer limited column The standard column applies for the rigorous equilibrium model which is based on the component material balance energy balance and thermodynamic
29. gt I This is a biotreatment process block which models a steady state activated sludge bioreactor The minimum space time or solids retention time required to prevent washout is calculated along with the all heterotrophic and autotrophic reactions including nitrification and denitrification and the phase separation and intra phase speciation of the effluent Optional layouts may be described Open vessels may be modeled by including a vent stream and a clarifier with recycle with or without wastage is supported Data Requirement A minimum of one feed stream must be named along with the stream temperature pressure total flowrate and composition The air required for the unit must also be specified either in the feed or as a separate inlet The product effluent must be named and optional vapor and wastage streams can be OLI ESP User Guide Process Modeling e 306 named if they will be included in the block Additionally the reactor operating parameters must be specified The Chemistry Model for this block must include the bioreaction data Unit Parameters The reactor operating conditions are specified using the Action Key and selecting the Parameters facility The parameters include Computation Option the bioreactor can be modeled isothermally or adiabatically Isothermal simulations are recommended Reactor Volume the volume of the reactor is required Oxygen Use the O mass transfer coefficient
30. gt OLI Systems gt ESP 9 1 gt ESP 9 1 e You will now see the initial window of ESP Selecting Which Program The line for selecting the ESP Process program should be highlighted Just press lt Enter gt to access the process simulation system e Our objective is to produce a computer simulation of a simple environmental process made up of three distinct processing blocks This simple process is described shown in Figure 2 1 e Assuming you are in the ESP working directory the first line New Process is highlighted Simply press lt Enter gt and you will be prompted to enter a name for this process Type the name NEUTRAL1 and press lt Enter gt For consistency we will be using all caps throughout tour names are case sensitive There may be other process names in this directory Ignore them for now e You will now see a display which reflects the four distinct steps called Modes applicable to preparing a simulation Chemistry Model Process Build Process Analysis Summary We can begin the process by highlighting Chemistry Model and pressing lt Enter gt Defining the Chemistry Model OLI ESP User Guide Getting Started e 45 e The cursor should be highlighting the first line New Model There may be other models present in this directory ignore them for now Press lt Enter gt and ESP will prompt for a name for the Chemistry Model Once we enter a given combination of chemicals and make a Chemistry Model that Model m
31. information in the Material Code Section is either by material code or symbol Method When using this facility the user must initially specify the Material Codes Section of the Literature Chapter and then use the Action Key followed by the Search facility From the list displayed the user can define the search to be performed either by material Number or Symbol Both options allow specific or more general i e wildcard searches to be carried out Searching By Number When using the search By Number option the user performs a specific data search by entering the required species material code value and the relevant data will then be displayed Alternatively a wildcard search can be carried out using a partial material code value suffixed with symbol e g 8 A material code index is then displayed showing all the codes within the databank starting with the specified value The appropriate code can be selected and the data displayed using the Arrow Keys and Enter Key OLI ESP User Guide Databook e 95 Searching By Symbol The search By Symbol option also allows a specific or wildcard search to be performed The symbol entered must be recognized by the software and can be either a chemical formula or name Wildcards Alternatively a wildcard search is performed by entering either the species formula or partial chemical name prefixed and suffixed with symbol e g Fe A list is then displayed showing all specie
32. lt 0001 lt 8 lt 0001 mi 7 lt 0001 lt 6 lt 0001 lt 5 lt 0001 lt i 4 lt 0001 lt 3 lt 0001 lt 2 lt 0001 lt 1 lt 0001 lt Scaling Index Stage NAOH 1H20 10 lt 0001 9 lt 0001 8 lt 0001 7 lt 0001 6 lt 0001 5 lt 0001 4 lt 0001 3 lt 0001 2 lt 0001 1 lt 0001 OLI ESP User Guide 0001 0001 0001 0001 0001 0001 0001 0001 0001 0001 0001 0001 0001 0001 0001 0001 0001 0001 0001 0001 0001 lt 0001 0001 lt 0001 0001 lt 0001 0001 lt 0001 0001 lt 0001 0001 lt 0001 0001 lt 0001 0001 lt 0001 0001 lt 0001 0001 lt 0001 Process Applications e 388 Profile DATA Aqueous Organic ESP V 7 0 PROCESS Extract 09 21 2006 PAGE 10 Stage Density Cp Density Cp pH Ionic Strength g m3 cal mol C g m3 cal mol C 10 1 15519E 06 17 035 696275 44 885 1 4278 0 082638 9 1 15262E 06 16 982 689082 45 127 1 4279 0 0826303 8 1 15208E 06 16 971 687705 45 186 1 4279 0 0826281 7 1 15195E 06 16 968 687400 45 202 1 4279 0 082626 6 1 15187E 06 16 968 687320 45 206 1 4279 0 0826207 5 1 15171E 06 16 969 687256 45 209 1 4279 0 082605 4 1 15123E 06 16 973 687080 45 215 1 4281 0 0825571 3 1 14968E 06 16 985 686567 45 233 1 4287 0 0824077 2 1 14426E 06 17 025 684934 45 286 1 4305 0 0819221 1 1 12304E 06 17 168 679391 45 452 1 4371 0 080171 Murphree Ef
33. or to update a species The Import function of the Databook controls this choice 8 If there are no values for an item its keyword can be omitted from the file OLI ESP User Guide Databook e 110 ESP Readable Format ESR FILE NAME Up to 16 characters SYN Up to 80 characters Unlimited synonyms starting each synonym on a new line ORG Organic inorganic indicator or O CHEM Common Chemical formula up to 28 characters LOLN List of Lists Name up to 75 characters IUPAC IUPAC name up to 74 characters FORM Empirical formula up to 20 characters CAS CAS registry number up to 12 characters MOLWT Molecular weight up to 13 characters MATC Material codes up to 5 integers separated by blanks STOI Stoich coeffs up to 5 real numbers separated by blanks PHASE VAPOR ACENT Acentric factor up to 13 characters lt Form 1 gt TCRIT Critical temperature up to 13 characters lt Form 1 gt PCRIT Critical pressure up to 13 characters lt Form 1 gt OLI ESP User Guide Databook e 111 VCRIT Critical volume up to 13 characters lt Form 1 gt BOIL Boiling point up to 13 characters lt Form 1 gt GREF Free energy of formation ref up to 13 characters lt Form 1 gt HREF Enthalpy of formation ref up to 13 characters lt Form 1 gt SREF Entropy ref up to 13 characters lt Form 1 gt CPREF Heat capacity ref up to 13 characters lt Form 1 gt VP Vapor pressure coe
34. support reaction kinetics REACTOR unit and Multistage COLUMNS such as STRIPPERS and ABSORBERS New Thermodynamic Framework OLI ESP User Guide Chemistry Models e 167 With the introduction of ESP version 7 0 we now have two thermodynamic models available for use The first thermodynamic model is the standard aqueous model that has been in use since the early days of OLI Systems The new model is the MSE model Mixed Solvent Electrolyte This model is allows solution concentrations from dilute systems to fused salt conditions no water With the introduction of the MSE thermodynamic framework there has been a change in the internal OLI concentration units In previous versions to 7 0 the internal concentration unit was mole Kg H 0 molal Now the internal concentration unit is mole fraction for both the aqueous model and for the MSE model If required the Model Definition file can include an aqueous phase reaction section to describe non equilibrium phenomena The reaction kinetics facility allows user definitions in terms of species conversion limitations standard rate expressions based upon Arrhenius derived equilibrium constants or user defined rate expressions Variable Names relating to Activities In version 7 0 we have changed the definition of some of the internal variables The primary variables are NON The species I has units of mole fraction Such a species could be the sodium ion Na which is represented as NAIO
35. the makeup of the solid in the filtrate stream will be the same as the makeup of the solid in the solids stream 4 Once the fraction or flow of liquid to the filtrate or solids stream is specified the fraction and flow to the other stream is fixed and may not be specified The same is true for the solid Settler Unit This is a crystallization process unit which models the separation of the liquid portion of the feed stream from the solid portion of the feed stream The liquid and solid are divided between the filtrate and solids outlet streams based upon specified fractions or flows The solid may be split as a total solid or differentially split by individual solid species Data Requirement One feed stream entering the Settler must be named along with the stream temperature pressure total flowrate and composition data defined by the user or be a product stream from another Process Block Often the feed stream is the slurry outlet from an XCrystallizer block Also the outlet filtrate and solids streams exiting the unit must be named Additionally the Filter operating parameters must be specified Unit Parameters The Filter operating conditions are specified using the Action Key and selecting the Parameters facility Two basic conditions must be specified 1 split of the total liquid to the filtrate and solids streams and 2 split of the solid or individual solid species between the filtrate and solids streams The t
36. 0 50 02 0 25 The outlet and residual streams are then named e g EXIT WASTE OLI ESP User Guide Process Applications e 342 Parameters The required individual species component fractions in the block outlet stream are defined using the Action Key and selecting the Parameters facility The Split Flow Fracs parameter should be selected The component fractions should be defined as Component Fraction H20 0 5 C13H28 0 1 CO2 BENZENE 0 02 CACO3 NAOH 0 05 02 0 25 The format of the process block display is OLI ESP User Guide Process Applications e 343 MIX1 Process MIX Model Define Split Process Analysis The process definition is now complete and should be saved The case is executed using the Process Analysis mode of ESP Summary On completing the Process Analysis a summary of the results can be requested using the Summary mode The output at the end of this section summarizes the process results for this example OLI ESP User Guide Process Applications e 344 Stream FEED EXIT WASTE Phase Mixed Mixed Mixed Temperature C 25 25 25 Pressure atm 1 1 1 Flow Units mol hr mol hr mol hr H20 98 23043 49 11438 49 11595 C13H28 0 1769602 0 01769602 0 1592635 CO2 8 15E 14 6 36E 14 BENZENE 0 08847990 001769599 0 0867104 02 0 4423992 0 1105996 0 3318 NAHCO3 4 93E 08 7 96E 08 CACO3 0 1753857 0 1719763 OHION 0 88266 0 04424 0 83081
37. 1 0000 E Con cm2 ohm mol Ionic Strength STREAM AIR STREAM TO INCINERATOR FROM Temperature Pressure pH Total lmol hr Total lb hr Volume Enthalpy F psia ft3 hr Btu hr Vapor fraction SOLId fraction Organic fraction Osmotic Pres Redox Pot psia volts 0 0 0 0 84 999 14 700 35137 4 7707E 05 4 9770E 05 1 0000 Process Applications e 418 E Con 1 ohm cm 0 0 STREAM PRODUCT GAS E Con cm2 ohm mol 0 0 TO Tonic Strength 0 0 FROM INCINERATOR Temperature F 2300 0 Pressure psia 14 700 pH 0 0 Total lmol hr 1350 0 lmol hr H20 267 00 CO2 174 30 CO 1 3430E 02 H2 2 4577E 03 N2 828 55 02 80 144 Total 1b hr 38257 Volume ft3 hr 2 7201E 06 Enthalpy Btu hr 3 1221E 07 Vapor fraction 1 0000 SOLId fraction 0 0 Organic fraction 0 0 Osmotic Pres psia 0 0 Redox Pot volts 0 0 E Con 1 ohm cm 0 0 E Con cm2 ohm mol 0 0 OLI ESP User Guide Process Applications e 419 Tonic Strength 0 0 Biotreatment Process Block Applications This chapter describes in detail specific applications for the Biotreatment Process Block available in ESP Process The procedure for defining the block is described and the Process Analysis result is included for reference The Biotreatment Process Block application described in this chapter is Bioreactor This process is used to simulate the biotreatment of a substrate in a waste effluent s
38. 1 219E 10 CACO3 2 400E 05 NAHCO3 3 955E 07 NANO3 4 643E 05 CACL2 1 021E 07 OLI ESP User Guide Process Applications e 458 MGOH2 5 000E 05 NA2504 1 614E 05 Unit 2 37 H2S04 Stage 1 No vapor time O hrs No equil time O hrs Temperature 25 C Pressure 1 0 atm Total Flow 3 0 m3 hr H20 0 903 mol frac H2504 0 097 Unit 3 37 H2S04 Stage 2 No vapor time Ohrs No equil time O hrs Temperature 25 C Pressure 1 0 atm Total Flow 1 0 m3 hr H20 0 903 mol frac H2504 0 097 Tank Block State Specifications In order to make the simulation as realistic and as quick as possible the option is available to specify the composition of the initial tank contents This does not have to be performed but it is advisable as it allows the simulation to reach realistic operating conditions as quickly as possible thereby saving computer operating time For this particular example the tank effluent compositions are specified as these for the respective tank discharge streams predicted at steady state Refer to Neutralizer Block on pg 396 of this section for further details The Tank State Specifications are defined as OLI ESP User Guide Process Applications e 459 Unit 11 Stage 1 Neutralization Tank Temperature Pressure Initial H20 CO2 NACL NAOH NA2C03 CASO4 CACO3 MGSO4 NAHCO3 NANO3 CACL2 MGOH2 NA2504 26 21 C 1 0 atm 30 m 0 9932 mol frac 5 693E 10 3 556E 03 2 778E 05 1 232E 03 1 485E 08 2 357E 05 7 413E 07 5 842E 05
39. 3H20 BUGAACTIVSUS BUGAINERTSUS BUGHACTIVSUS BUGHINERTSUS 7 SOLID SCALING TENDENCY SOLIDS ALL A EQUILIBRIUM EQUATIONS EQUILIBRIUM ACET2AQ 2ACETACIDAQ ACET2VAP ACET2AQ ACETACIDAQ HION ACETATEION ACETACIDVAP ACETACIDAQ CO2AQ H20 HION HCO3 ION CO2VAP CO2A0 COCL2AQ H20 CO2AQ 2HCLAQ COCL2VAP COCL2AQ H20 HION OHION H20VAP H20 H2P207I0N HION HP2071ON H2P0410N HION HPO410N OLI ESP User Guide Process Applications e 510 H2SAQ HION HSION H2SO4AQ HION HSO4 ION H2SO4VAP H2S04A0 H2SVAP H2SAQ H3P207ION HION H2P207I0N H3 PO4AQ HION H2 PO4ION H4P207AQ HION H3 P207I0N HCLAQ HION CLION HCLVAP HCLAQ HCO3 ION HION CO3 ION HNO3AQ HION NO3 ION HNO3VAP HNO3 AQ HP20710N HION P207ION HPO4 ION HION PO4 ION HSION HION SION HSO4 ION HION S04 TON N2VAP N2AQ NH2CO2 ION H20 NH3A0 HCO3 ION NH3AQ H20 NH4 ION OHION NH3 VAP NH3AQ NH42HP04 2H20 2NH4 10N HP0410N 2H20 NH42HPO4 PPT 2NH4 ION HPO4 ION NH42S04PPT 2NH4ION SO4ION NH43 P04 3H20 3NH4ION PO4I0N 3H20 NH44H2C033PPT 4NH4 10N 2HC03 ION CO3 ION NH4ACETAQ NH4 ION ACETATEION NH4CLPPT NH4 ION CLION OLI ESP User Guide Process Applications e 511 NH4H2 PO4PPT NH4 10N H2PO410N NH4HCO3 PPT NH4 ION HCO3 ION NH4HSPPT NH4 ION HS ION NH4NO3AQ NH4 ION NO3 ION NH4NO3 PPT NH4 ION NO3 ION NH4S04 ION NH4 10N S041ON O2VAP 02A0 GEN P20710N H20 2P0410N 2HION 1P4010PPT 6H20 4H2P04 ION 4HION SO3AQ H20 H2504AQ
40. 4 CV 120 VOPE 1 TIME 0 VALV3 DNODE 5 CV 120 VOPE 1 TIME 0 VALV4 DNODE 2 CV 3 VOPE 715 TIME 0 VALV5 DNODE 3 CV 1 VOPE 666 TIME 0 CLOO1 VID 4 SPUN 11 SPID PH SPVA 11 TIME 0 51 KC 24 TIME 0 51 TAUI 4 15 TIME 0 51 TAUD 1 0375 TIME 0 51 DEADTIME 3 000000E 02 TIME 0 51 CLOO2 VID 5 SPUN 12 SPID PH SPVA 9 TIME 0 51 KC 43 TIME 0 51 TAUI 4 09 TIME 0 51 TAUD 1 0225 TIME 0 51 DEADTIME 3 000000E 02 TIME 0 51 NODE ORDER 1 2 3 4 5 OLI ESP User Guide Process Applications e 472 pH y TimelME 1400 _ qe amp amp E 1300 4 Waste Efflluent 1200 J a 11 00 qu mx F N hd e Stage 1 Exit 1000 a 9 000 TT Ee e e e i oMa gt Stage 2 Exit 8 000 0 0 200 0 460 0 600 0 800 migo 1 200 1 400 1 600 1 800 2 000 o PH e PH o PH UNIT1 UNIT11 UNIT12 Electrolyte Chemistry Models This chapter describes in detail the generation of electrolyte Chemistry Models for use in the previously described block applications In particular Chemistry Models for use in the previously described block applications In particular Chemistry Models are described which include the following additional chemical phenomena e Reaction Kinetics e Bioreactions For some Chemistry Models it is necessary to build a private databank for species data The procedures to do this are described as well as detailed instructions on creating Chemistry Models This chapter also contains Chemistry Models
41. 544 OLI ESP User Guide Temperature Ranges e 545 Chapter 11 Installing Private Databases Overview OLI Systems Inc performs a data service for chemical species that do not currently exist in the OLI databases or required improvement of the thermochemical data for species that do exist in the OLI databases In either case the updated thermochemical data is provided in a private database This database is actually a set of files 38 to 39 depending on the OLI Software version These files are sent as a compressed file usually a ZIP file There are two methods of installing the software One is for local use on your computer The database is installed into a folder and is only available in that folder This is useful if you want to have different versions of the private database For example you may want to have a species that was specifically adjusted for high temperature calculations and high concentration forgoing the accuracy at low temperature You may also want the same species to be used at low temperature This requires two private databases The other method is to install the database in the root of the OLI directory structure This method allows you to access the database from any folder on your computer when running the OLI Software This saves disk space and increases your flexibility with the program OLI ESP User Guide Installing Private Databases e 546 Method 1 Local Install We are using the private database SILICA
42. CERAMICS database SURCMPxX This databank contains information to support the surface complexation adsorption model Data Protection Note All the data contained within the 8 databanks are write protected to maintain data integrity This data can be reviewed but cannot be edited modified without the express permission of OLI Systems Inc For further information please contact OLI Systems Inc 240 Cedar Knolls Road Suite 301 Cedar Knolls New Jersey 07927 Tel 973 539 4996 Fax 973 539 5922 Oli support olisystems com www olisystems com OLI ESP User Guide Databook e 71 Chapter Descriptions Databook Chapters OLI Databook is divided into sections to aid the user in searching for and accessing the required species information The sections available are called Databook Chapters and are Species Synonyms Experimental Interactions Literature Structure Coprecipitation Sorption Redox and Electrical Each Chapter is considered in more detail below The content of OLI Databook is shown in Figure 2 1 at the end of this chapter Species Chapter The Species Chapter of OLI Databook contains general information on chemical species such as chemical name molecular weight and other identifying characteristics e g CAS Chemical Abstracts Registry Number In addition thermodynamic and physical property data for each relevant phase i e solid aqueous vapor of the species is available Each thermodynamic property is
43. DNODE 2 37 H2S04 STAGE 1 COND TEMPERATURE 25 000 PRESSURE 1 0000 TOTAL 3 0000 H20 90300 H2S04 97000E 01 4 UNIT3 ENTRY DNODE 3 37 H2S04 STAGE 2 COND TEMPERATURE 25 000 PRESSURE 1 0000 TOTAL 1 0000 H20 90300 H2S04 97000E 01 UNIT11 TANK UNODE 1 2 DNODE 4 STAGE 1 NEUTRALIZATION TANK CSA 9 62 MAXL 4 LEXI 3 2 COND TEMPERATURE 26 210 PRESSURE 1 0000 TOTAL 30 000 H20 99320 CO2 56930E 09 NACL 35560E 02 NAOH 27780E 04 NA2C03 12320E 02 OLI ESP User Guide Process Applications e 470 1 UNIT12 TANK CASO4 CACO3 MGSO4 NAHCO3 NANO3 CACL2 MGOH2 NA2S04 CSA 9 62 MAXL 4 COND TEMPERATURE PRESSURE TOTAL H20 CO2 HNO3 NACL NA2CO3 CASO4 MGCL2 CACO3 MGSO4 NAHCO3 NANO3 NA2S04 OLI ESP User Guide UNODE 3 4 DNODE 5 14850E 07 23570E 04 74130E 06 58420E 04 45550E 04 64020E 07 48310E 04 18470E 02 26 600 1 0000 30 000 99270 10440E 05 12960E 14 35060E 02 21950E 03 10690E 06 14360E 04 23050E 04 34260E 04 10630E 02 45280E 04 23680E 02 STAGE 2 NEUTRALIZATION TANK Process Applications e 471 VALV1 DNODE 1 CV 120 VOPE 831 TIME 0 52 VOPE 917 TIME 0 55 VOPE 833 TIME 0 6 VOPE 753 TIME 0 66 VOPE 833 TIME 0 7 VOPE 917 TIME 0 72 VOPE 833 TIME 0 73 VOPE 917 TIME 0 75 VOPE 833 TIME 0 79 VALV2 DNODE
44. Default Provided User Provided Default Provided User Provided Defaults Provided User Provided List Provided Process Modeling e 301 Unit Configuration This facility allows the user to add an inlet stream to the unit and is accessed via the Action Key and then selecting the Config facility This is the only option provided for by the Config facility for this unit Guidelines When additional streams are to be added to the unit the user must first insure the minimum data requirements for the unit are specified prior to using the Config facility OLI ESP User Guide Process Modeling e 302 Electrolyzer Unit The electrolyzer unit is a process unit that specifically converts a sodium chloride brine NaCl into chlorine Cl and sodium hydroxide NaOH This is done by applying a current to the solution and allowing chlorine to pass across a membrane There are several chemical half cell reactions that are taking place cit Y Cl e H e 1 H2 Data requirement The unit s stream inflow s and exit flows must be given distinct names This enables streams and units to be recognized and linked together when building a complex process A minimum of one conventional feed stream and one additional optional permeate feed stream together with their conditions must be defined by the user or must be a product stream from another process block Unit Parameters This facility is accessed using lt Action Key gt and then selecti
45. Enthalpy cal hr 1 5866E 07 3 4693E405 1 7244E 07 6 3463E 07 1 3877E 06 Density g m3 1 1991E 06 2 1638E 06 1 0384E 06 1 1991E 06 2 1638E 06 Vapor fraction Solid fraction 1 0000E 00 1 0000E 00 Organic fraction Osmotic Pres atm 4 4036E 02 4 8753E 01 4 4036E 02 Redox Pot volts lonic Strength 1 0073E 01 1 7389E 02 1 0073E 01 For the most recent set of values please see the example file on the OLI Support website http support olisystems com Documents Manuals OLI ESP OLI ESP User Guide Getting Started e 68 Chapter 3 Databook Overview General Description The OLI Engine contains these user components OLI Databook a component to review and add to an extensive thermodynamic library containing over 10 000 chemical species OLI Toolkit a component which provides access to several important facilities including OLI Express convenient stream studies OLI WaterAnalyzer feed stream definition based upon a water analysis and ProChem certain specialized single stream calculations via OLI s older ElectroChem Software Reviewing OLI Data The first chapters of this section describe how OLI Databook is used as a window into the reference library of physical and thermodynamic data for chemical components The species information available through OLI Databook and the search procedures used to access this data are discussed in detail Building A Private Databank This section also describes the proce
46. Entry In order to include interaction coefficient data the following procedure can be used Initially the user should highlight the Interaction Type which has previously been defined and then use the Action Key and select the View facility From the succeeding menu the Data option is chosen This then displays a new data file into which the interaction parameters are entered Data entry is achieved by using the Action Key and selecting the Edit facility The information is saved by using the Action Key selecting the File facility and choosing the Save or Exit option from the succeeding menu Reference If the interaction data is taken from literature which is to be referenced the full literature reference and code needs to be defined in the Literature Chapter of the Databook Reference pg However in order for the reference to be identified the reference code must be defined in the Records facility Reference pg for further details OLI ESP User Guide Databook e 134 Literature Chapter This chapter allows the user to specify full literature references function dependent relationships for specific properties and new material and ion codes for species References A full literature reference can be defined for experimental data interaction parameter data and function dependent equations for a species if required This is achieved by initially selecting the References Section of the Literature Chapter and then
47. Guide Chemistry Models e 171 REAC Chemical reaction equation RATE Chemical reaction kinetics Each part will now be considered in more detail Chemical Reaction Equation Initially the chemical reaction must be recognized with the keyword REAC followed by a sequential identification number 1 50 The aqueous based chemical reaction equation to be considered is then entered The reactant species must appear in the Model Definition species list Reaction stoichiometry must also be included as well as the individual species reactant and product phases The following species suffix identifiers are used to define species phases Suffix Identifier Species Phase AQ Aqueous Molecular Neutral ION Aqueous lonic Charged PPT Precipitate Solid VAP Vapor VH20 Hydrate Solid Example The format required to define a chemical equation can be summarized with the following example Consider the general reaction OLI ESP User Guide Chemistry Models e 172 aA aqueous bB aqueous cC ionic dD ionic where a b c d are stoichiometric coefficients A B are aqueous reactant species C Dare ionic product species Hence the input to the Model Definition file is of the form KINETICS REAC1 aAAQ bBAQ cCION dDION Chemical Reaction Kinetics The kinetics for a particular chemical reaction are defined once the chemical reaction equation has been defined Initially the rate limiting kinetics to be considered are identifi
48. ION END Electrolyte Chemistry Model For Solvent Extractor Example The following Chemistry Model describes a chemical system involving the aqueous organic and vapor phases The model is generated to simulate the removal of organics from an aqueous stream using a solvent extraction process The process is described in Solvent Extractor on page 376 of this section Process Chemistry The Chemistry Model is created to simulate the extraction of phenol from an aqueous effluent using cyclohexane as the organic solvent The following species are identified as inflow species Species Formula ESP Name Water H20 H20 Hydrogen sulfide H2S H2S Methylphenol C6H4CH30H PCRESOLE Phenol C6H5OH C6H5OH Cyclohexane C6H12 C6H12 Sodium hydroxide NaOH NAOH Sulfuric acid H2504 H2504 Phase The user should create an Electrolyte Chemistry Model which considers the Vapor and Organic Liquid phases The Chemistry Model Definition can then be created Model Solver Generation The Model Solver files are then generated The format of the Chemistry Model Definition is shown following this section OLI ESP User Guide Process Applications e 485 ESP FRAME EDAT TERM DISK z xxx INPUT kkkxk L INPUT H20IN H2504 IN NA2C03 IN CAOH2 IN CASO4 IN MGCL2 IN MGNO32 IN NACLIN NAOHIN CO2IN COCL2IN HCLIN HNO3 IN SO3 IN CACO3 IN MGS04 IN NAHCO3 IN NANO3 IN CACL2IN CANO32 IN MGCO3 IN MGOH2 IN OLI ESP User
49. If a different editor browser is desired enter the command name of the editor in place of the default name New Item When this facility is implemented it will provide the ability to display and update the OLI Databook Dictionary The Databook Dictionary is where data items and their attributes are defined and stored Import Export This option allows data to be either imported to or exported from OLI Databanks At present usable import formats include ESP Readable and ASCII Transfer while export formats are limited to ASCII Transfer This facility is mainly used for private user defined databanks but is also available to the OLI defined databanks i e PUBLIC GEOCHEM LAB However the data within these databanks are password protected and the Import Export facility cannot be used without obtaining permission i e the password from OLI Systems Inc For further information please contact OLI Systems Inc Customer Services 240 Cedar Knolls Road Suite 301 Cedar Knolls New Jersey 07927Tel 973 539 4996 Fax 973 539 5922 Oli support olisystems com www olisystems com OLI ESP User Guide Databook e 107 The two facilities will now be described in detail Import Initially the file containing the data to be imported must be loaded onto the computer The file name must comply with either ASCII Transfer or ESP Readable formats file extensions Axx or ESR respectively Descriptions of the ESP Readable file are found
50. In order to include chemical equilibrium reactions the Non Electrolyte Model Definition file must first be created and then modified using Action Key and choosing the Sections facility followed by the Non Electrolyte Model option on the succeeding screen From the resultant list displayed either the Liquid Phase Equilibrium or the Vapor Phase Equilibrium heading is chosen followed by Continue Data Entry OLI ESP User Guide Chemistry Models e 215 This provides a listing of the chemistry model species inflows and the user simply has to choose which species are to be considered in equilibrium with one another Once this is performed the Model Solver and related files can be generated to complete the Chemistry Model Using Additional Databanks In certain cases the user may need to build a Chemistry Model containing species that are not included in the OLI PUBLIC Databank and or other databanks distributed with the OLI Software In these situations the user will need to build an additional private databank for the species of interest Reference the Databook section for further details The OLI GEOCHEM Databank is also available to supplement the species in the OLI PUBLIC Databank Model Definition File However if an additional databank is used in a Chemistry Model it must be named prior to the Model Definition file being created Following the user specifying the species phases to be considered in the Chemistry Model Reference pg
51. Key returns the user to the process block display Since one of the transport properties surface tension is not available in OLI Engine they are set to be constant 0 07kg s in the column calculations For packed column the user is allowed to specify the height of stage column diameter column packing type column packing material and column packing size 1 For sieve tray column 2 the user could set the column diameter weir height froth height and clear liquid height for bubble cap column 3 column diameter is available to be specified by the user for valve tray data 4 column diameter and weir height could be specified The Chilton Colburn analogy has been applied to correlate the heat transfer coefficient with mass transfer coefficient for species 5 The method of Mathur et al 1967 has been adopted to calculate the overall heat transfer coefficients 6 The users also could define their own column type by a user defined subroutine Interface Film Type This function is optional and allows the user to specify the number of liquid interface film segments The default value is 1 If a value more than 1 is set N 1 10 the film discretization method is applied to calculate the concentration profile in the liquid film region This approach is applied to take into account the possible influence of ionic interaction on the species mass transfer in the liquid film In this approach the liquid film is further divided into N films and the N
52. Key to continue Alternatively the user can simply double click the left mouse button on the desired field Please note that when the field is already highlighted only one click is necessary Action Key Press the Action Key to access the facilities available on the Action Bar located on the first line of each OLI screen The double click the left mouse button on the desired field also works OLI ESP User Guide Getting Started e 35 End Key When done entering a set of information press the End Key to move on to the next step Under Microsoft Windows just single click on the right mouse button Quit Key Use the Quit Key to leave the current step The Quit Key typically moves backward one screen Under Microsoft Windows just double click the right mouse button Keystroke Shortcuts Select either Menu and Action Bar choices by typing the first letter of your choice Normally menu and Action Bar choices are selected by moving the cursor bar to the choice and pressing lt Enter gt If the first letter of your choice is ambiguous e g S for SPECIES SYNONYMS or STRUCTURES then use the first two letters Upper or lower case letters are allowed and there is no need to press lt Enter gt On the PC lt Alt gt and lt F10 gt are synonymous Use either key to move to the Action Bar Setting Options Setting the Sound Use the Options Action on entry to either program to customize the sound on your PC The option chosen will be stored
53. MCI2 M OH 2 MSOA4 M2sio4 M2sio4 M UO 22 PO4 2 nH20 M203 MO2 MS OLI ESP User Guide solids Supported by the Coprecipitation Model Lattice Type Calcite Aragonite Rocksalt Zincite Fluorite TiO2 Cdcl2 Cdcl2 BaSO4 Olivine Phenacite Phosphate Corundum Fluorite NaCl It will however not be necessary to have a Letter Code Chemistry Models e 193 MSO4 BaSO4 P Please note the MSO4 with the code letter P is reserved for a special Ra into BaSO4 correlation All others of the MSO4 type should use code I Host Cations Supported by the Coprecipitation Model Cation Name Letter Code CAION A BEION B MGION C MNION D FEIIION E COIIION F NIION G CUION H ZNION CDION J SRION K SNION L BAION M EUIIION N HGION O PBION P OLI ESP User Guide Chemistry Models e 194 RAION Q UOZION R Bioreactions At present ESP Process allows for a Biotreatment Process Block which is a steady state bioreactor Reference the Process Modeling sections for further details and a dynamic bioreactor simulated using DynaChem Reference the DynaChem Handbook for further details The OLI Biotreatment model is a synthesis of 3 modeling approaches 1 Perry McCarty s basis for biological oxidation of organic and inorganic substrates and balanced chemical reactions 2 the IAWPRC model for biochemical reactions as enhanced and refined by Professor C P Leslie Grady Jr of Clemson University and 3 the OLI rigorous
54. Manuals Users who lease the CSP Program but not the ESP Program will want to utilize both the OLI Engine and CSP Users Manuals Users who are interested in the OLI Analyzers should OLI for product information Chemical Phenomena OLI can model complex chemical phenomena including e Interphase Equilibria between aqueous organic liquid vapor and multiple solids phases e Intraphase Equilibria particularly aqueous including redox and speciation reactions e Biochemical Reactions e Reaction Kinetics e Other Phenomena including ion exchange co precipitation and both ionic and molecular adsorption OLI ESP User Guide Overview e 15 OLI Software OLI Engine The OLI Engine is the basis for all other OLI Software The Engine provides the OLI Databank the OLI thermodynamic framework and OLI Solvers together with user access facilities in the form of the OLI Databook OLI Water Analyzer and OLI Express Taken as a whole the Engine allows for single stream point calculations as well as parametric studies for streams defined on either a molecular or ionic basis ESP The Environmental Simulation Program ESP is a comprehensive computer simulation tool which allows the simulation design and optimization of a wide variety of chemical processes including complete process flowsheets For example ESP can simulate various environmental waste minimization treatment and ex situ remediation processes as well as more conventional manufactu
55. Model Definition file for the chemistry This file contains a listing of all species existing in the aqueous and user selected i e solids vapor and organic liquid phases as well as a listing of the corresponding equilibrium relationships for the system OLI ESP User Guide Chemistry Models e 159 Once the Model Definition file has been created the remaining files can be automatically generated in order to complete this Chemistry Model Note that this stage is needed to prepare for process simulation but does not require any special user intervention nor does it affect the user defined Chemistry Model However before the remaining model files are produced the user has the facility to view the Model Definition File using the Action Key to access the View facility The automatically created Model Definition file is divided into three sections namely Input Species and Equilibrium Equations Input The Input Section lists the Chemistry Model Inflow Species defined by the user Each species is suffixed with the keyword IN thereby identifying the species as an inflow Species The Species Section lists all the possible species in each phase that could exist in the chemical system based upon the optional phases e g solid selected by the user This list is developed automatically by the software and each species is suffixed with an identifier to its respective phase These keywords include Keyword Phase AQ Aqueous molecular
56. NA2S OLI ESP User Guide Process Applications e 382 10 0 0 0 0 0 0 0 0 0 0 9 0 0 0 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 o 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 Aqueous Composition mole fractions Stage NA3HS042 NAHSO4 NAOH 1H20 NAHS OH 1 10 0 0 0 0 0 0 0 0 4 61748E 15 9 0 0 0 0 0 0 0 0 4 60577E 15 8 0 0 0 0 0 0 0 0 4 60341E 15 7 0 0 0 0 0 0 0 0 4 60344E 15 6 0 0 0 0 0 0 0 0 4 60506E 15 5 0 0 0 0 0 0 0 0 4 61006E 15 4 0 0 0 0 0 0 0 0 4 62459E 15 3 0 0 0 0 0 0 0 0 4 66664E 15 2 0 0 0 0 0 0 0 0 4 78984E 15 1 0 0 0 0 0 0 0 0 5 17384E 15 OLI ESP User Guide Process Applications e 383 Aqueous Composition mole fractions Stage H 1 HS 1 HSO4 1 NA 1 NASO4 1 10 27182E 04 18296E 10 3 11445E 04 27003E 04 21796E 07 9 27640E 04 37625E 10 3 11703E 04 27140E 04 28310E 07 8 27743E 04 18714E 11 3 11765E 04 27172E 04 29838E 07 7 271757E 04 61323E 11 3 11795E 04 27180E 04 30427E 07 6 27730E 04 20773E 12 3 11846E 04 27184E 04 31289E 07 5 27633E 04 09748E 12 3 11994E 04 27191E 04 33732E 07 4 27337E 04 86039E 13 3 12442E 04 27214E 04 41384E 07 3 26433E 04 42151E 14 3 13844E 04 27289E 04 66559E 07 2 23571E 04 88049E 14 3 18430E 04 27542E 04 58123E 07 1 13659E 04 12700E 15 3 35169E 04 28454E 04 31129E 06 Aqueous Composition mole fractions ESP V 7 0 PROCESS Extract 09 21 2
57. NO EXIT STREAM STAGE NO y EXIT STREAM NAME v Action Key SELECT PARAMETERS FACILITY Pressure Profile Column Estimates Spec Controls Exchanger Duties Tray Efficiencies Tray Hold up Volumes y DEFINITION OF PROCESS UNIT COMPLETE l Action Key SELECT CONFIG FACILITY Feed Streams Product Streams Reboiler Condenser Pumparounds lt FINISH gt OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 576 Absorber Unit lt This is a multi stage conventional or environmental process unit which allows species in a vapor feed to be absorbed by a countercurrent liquid stream The unit can hold up to a maximum of 50 stages and up to a maximum of 10 feed and 10 product streams When this block is selected the user can choose either an electrolyte column or a non electrolyte column if a non electrolyte model was created In the case of an electrolyte column an aqueous phase must be present in every liquid stream The liquid feed and or liquid product can contain both an aqueous and nonaqueous liquid phase or just an aqueous phase alone In the case of a non electrolyte column there is only the non electrolyte liquid phase electrolyte chemistry is not considered When this block is selected the user is forced to choose either a standard column or a mass transfer limited column The standard column applies for the rigorous equilib
58. Phase Cas04 Mgcl2 Mg NO3 2 NaCl NaOH CASO4 MGCL2 MGNO32 NACL NAOH For this example the user should create an Electrolyte Chemistry Model which considers the Vapor and Solids phases The Chemistry Model Definition can then be created Solids On creating the Chemistry Model Definition the user should selectively omit all predicted hydrates from the model This is achieved via the Action key and selecting the Solids facility The species are selected using the Arrow Keys and the character N key The species to be omitted are CACL2 1H20 CACL2 2H20 CACL2 4H20 CACL2 6H20 CANO32 3H20 CASO4 2H20 CANO32 4H20 MGCL2 2H20 MGCL2 4H20 MGCL2 6H20 MGCO3 3H20 MGNO32 2H20 MGNO32 6H20 MGS04 1H20 MGS04 6H20 MGS04 7H20 OLI ESP User Guide Process Applications e 492 NA2C03 10H20 NA2C03 1H20 NA2C03 7H20 NA2504 10H20 NAOH 1H20 This will leave 19 solids Model Solver Generation On completing the solids deletion the Model Solver files can be generated The format of the Electrolyte Chemistry Model Definition is shown following this section INPUT 1 INPUT H20IN NICL2IN CACL2IN MGCL2 IN FECL3IN HCLIN NAOHIN FEIIIOH3IN NIOH2 IN CACL2 1H201N CACL2 4H20IN CACL2 6H20IN CAOH2 IN FECL3 2 5H20IN OLI ESP User Guide Process Applications e 493 FECL3 2H201N FECL3 6H201N MGCL2 6H201IN MGOH2 IN NACLIN NAOH 1H201N NICL2 6H20IN CAOHCLI
59. Process Build ESP Process Build allows the user to access ESP Process Blocks ESP Process Blocks allows the user to access various process unit operations which in turn leads to the definition of a flowsheet This section considers ESP Process Blocks OLI ESP User Guide Process Modeling e 262 Guidelines It is recommended that a preliminary Chemistry Model be made for the Process before any process blocks are chosen This document has been written on the basis that the reader understands how to generate a Chemistry Model Scope of ESP Process Blocks To aid the user in simulating processes involving complex chemistries a variety of process blocks or units are available These process blocks can be used to model individual process unit operations e g mixer reactor or can be linked together by the naming of process streams in order to define a complete plant operation Process Block Conventions A process containing a number of individual process blocks is developed under one common Process Build case name with reference to a particular Chemistry Model The Chemistry Model defines all molecular species inflows and any special phenomena required by the case Process Build Menu The choice of process blocks available to the user are displayed on an easy to read menu The required process block is chosen by using the Arrow Keys and the Enter Key Currently there are 16 process units accessible The choice of the required process
60. S END Form 1 reference page date creator history uncert Form 1 Example 90DIP D 1570 11 22 92 OLI REC 10 Form 2 reference page date creator history uncert t1 t2 eqno To import data the user must initially select the appropriate databank to which the species data is to be added followed by the relevant Databook chapter i e Species Synonym etc The Action Key is then used and the Import Export option chosen followed by the Import title on the succeeding screen OLI ESP User Guide Databook e 114 Note When importing data to either the Experimental or Literature Chapters the relevant chapter section i e Vapor Pressure References must be specified prior to using the Action Key The Action Key is then re used and the Format option selected The type of file to be imported i e ASCII or ESP Readable can then be selected using the Arrow Keys and Enter Key The name of the file to be imported is then specified and the data transfer performed After importing several files into a databank the databank should then be re indexed to increase performance Reference on page for the re indexing procedure Export This facility is used either to export data to a separate file or to copy data to another databank At present data exporting can only be achieved using the ASCII Transfer format that is the export file is given the extension Axx identifier Note The identifier is given a sequential num
61. SO3 ION SO4 ION Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction Solid fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Ionic Strength OLI ESP User Guide 1 6616 46149 26497 6 4403E 12 33504 10970 1 0747E 02 4 0700E 07 5 8697E 02 56 472 18779 Process Applications e 453 Dynamic Simulation Applications This chapter describes in detail a specific application for the dynamic simulation program DynaChem available in ESP ToolKit under ProChem The procedures for defining the Process and executing the simulation are described and graphical plots of the results are included for reference The simulation described is pH Control Process A two stage effluent neutralization process is simulated The process involves feedback PID controllers installed on both stages controlling acid dosing flows to the respective tanks Effluent flow variations of 10 to the process can occur and the simulation is used to determine process controller settings in order to maintain the final effluent pH within the required range of pH 9 0 0 5 The following sections describe in detail the required case input definition for the simulation For further information it is advised the user refers to the Dynamic Modeling section and the DynaChem Handbook Two Stage Effluent pH Control For the application the dynamic simulation program DynaChem is used to simul
62. Species Chapter of the Databook The actual function dependent relationship should be found in the Literature Chapter Reference on page for further details New function dependent relationships can only be added by contacting OLI and requesting the addition Synonyms Chapter This chapter is normally accessed to supply supporting information for a particular species The user can define alternative names synonyms for which a species is recognized Generally synonyms are only specified for species which have been defined in the Species Chapter of the Databook Once a synonym has been defined data can be accessed in the Species Chapter for a species using any of the specified synonym name Method In order to enter data in this chapter the user must first select the Synonym Chapter of the Databook and name the species to be included For new species not previously defined in another chapter of the Databook the user is asked to confirm the new data entry into the Synonym Chapter Data Entry The data is entered by editing the displayed species This is achieved by using the Action Key and selecting the Edit facility The Action Key is then re used and the Mode facility chosen Upon the selection of Mode the user can specify if data is to be inserted or deleted into this chapter OLI ESP User Guide Databook e 129 The Insert option allows the user to enter species synonym names into the displayed file Only one species name can be defin
63. The default setting for the catalog is a list organized by Formula phases CAS Number OLI ESP User Guide Databook e 84 Instead of CAS Number the user can produce catalogs using the IUPAC name or the ESP name as the secondary identifier This is done by using the Action Key and selecting the View facility Catalog Output The output from the catalog is automatically sent to the disk in the file called PUBLIC CAT The user can select screen disk or print the output by using the Action Key and selecting the Output facility when the Catalog listing is displayed Catalog Sort The Catalog is initially produced in Computer Sort Order This listing is produced based on the first character and digit of the species formula For example an organic listing for species containing between 1 to 12 C atoms is displayed as C10 C11 C12 C2 C3 C9 C Alternatively a chemical sort listing can be produced which lists species based on the first element amount expressed in the chemical formula The listing is ordered sequentially as follows C C2 C3 C11 C12 The sorted disk file is called PUBLIC SRT Search By Species Formula This facility is only available when using either the Species Synonym and Structures Chapters or the Vapor Pressure Heat Capacity and Solubility Sections of the Experimental Chapter of OLI Databook The chemical must be entered in the Empirical formula and in the correct letter case definition For ino
64. a list of possible ions Up to 10 ions can be selected for a single medium OLI ESP User Guide Chemistry Models e 204 lon Exchange Species Both general information for ion exchange species called SOL species and their solid solution thermodynamic properties are required The thermodynamic properties for ion exchange species include OLI ESP User Guide Chemistry Models e 205 CODE NAME MATC STOI MOLW VREF HREF CPREF DESCRIPTION Species name Material Codes Stoich coefs Molecular Weight Reference State Volume Ref State Heat of Formation Ref State Heat Capacity SOL Species Data COMMENTS ion medium stoich coeff SOL Examples NAPS4SOL ZNPS42SOL ion material code medium material code ion stoich 1 medium stoich ABS ion charge MW of Medium ABS ion charge MW of ion Species MW Medium density in gm ml HREF of the ion in cal gm K MW of the species heat capacity of Medium Species data are stored in a databank Data are entered through lonxEntry in Chemistry Model or through the Species Chapter of the OLI Databook OLI ESP User Guide Chemistry Models e 206 Sol Species Data Entry lonxEntry generates a name for each of the on exchange species which must be specified given the list of ions and medium The name is formed automatically SOL Species Name ion name medium name ABS ion charge if gt 1 SOL Example NAPS4SOL NA PS4 SOL I
65. a message is displayed informing the user the Model Definition can now be created with an option to either Continue or Bypass this function Databook Specification Prior to choosing the Continue option the user must use the Action Key and choose the Databook facility The user is then prompted to name any additional databanks to be used in the Chemistry Model Definition OLI ESP User Guide Chemistry Models e 216 On completion of naming the additional databanks to be used the user is returned to the Model Definition file prompt The Continue option is then chosen and the Model Definition file created Note During the program a message appears stating that the program is reading from the additional as well as the PUBLIC Databank Guidelines 1 When using a private databank the user must insure the minimum data requirements are specified for the private databank species For further information on these requirements reference the Databook section 2 When defining a new species any pertinent equilibrium relationship must also be defined In order for the Chemistry Model to be successfully created the following relationship must be true for the Model Definition Total Number of Total number of material balance Total Number of Equilibrium groups exhibiting different species in Model relationships listed in valence states in Model Inflow Species list e g VAP the Chemistry Model list e g IN AQ ION PPT vH20 3 The user m
66. adds the respective dominant i e highest concentration cation or anion from the user supplied species data until an electrically neutral sample composition is obtained For example if a sample is defined with an overall positive charge the most dominant anion specified by the user will be added until the electrically neutral composition is obtained Proration Method This method first predicts the overall charge of the sample specified by converting the concentrations to milliequivalents kg H20 The procedure then increases either all the respective anion or cation concentrations until the electrically neutral composition is obtained The ionic concentrations of the individual species are increased by the same relative percentage in order to obtain sample neutrality OLI ESP User Guide ToolKit e 236 User Choice Method This option allows the user to select both a cation and anion on which the electroneutrality balance is to be performed As with the other methods the User Choice method first determines the overall charge of the sample using milliequivalents Then one of the respective user specified ions is added until an electrically neutral sample composition is obtained The ions selected must exist in the Chemistry Model inflow list and be defined with an OLI recognized name suffixed with the keyword ION i e MGION ACETATEION Na CL METHOD When using this option the software automatically adds sodium or chloride ions t
67. an inflow in the Chemistry Model Otherwise the Chemistry Model must be expanded Reagents This option allows the user to add specific amounts of up to three reagents to the stream being studied These increments to the base stream will not be made a permanent part of the stream but rather added for the specific study The user must select reagents based upon the Chemistry Model otherwise the user should return to Chemistry Model and augment the model for the desired reagents OLI ESP User Guide ToolKit e 257 Range Every survey must calculate the stream over a Range of conditions defined by the starting and ending values and increment for the Survey parameter Up to three ranges can be entered The values entered must all be numeric except for the symbol pH which denotes the natural pH of the stream This value can be used to define either the start or the end values Calculate To calculate the Survey the user chooses this option from the Survey pull down menu Show Results Once the Survey has been calculated the user has two formats by which to display results namely tubular and graphical In both cases the user has full choice of the content variables of these tables and plots Following the computation the selection of Show Results from the pull down menu of Survey provides a screen containing a default table For example in a pH Survey the table will contain pH and the two titrants The Action Bar provides access
68. and which form a second liquid phase which is largely ideal e the Mixed Solvent Electrolyte MSE thermodynamic framework replaces the Bromley Zemaitis activity model Water is no longer required to be the solvent and the solutes can now have concentrations approaching mole fractions of 1 0 Calculation Ranges The extensive OLI databanks support the predictive frameworks and allow chemical systems to be simulated accurately over the following conditions Aqueous Systems Temperature 50 to 300 C Pressure O to 1500 bar The MSE model became available with version 7 0 of the Engine ESP and with 2 0 of the Analyzers OLI ESP User Guide Overview e 19 Species Concentration O to 30 molal Non aqueous Systems MSE Temperature O to 1200 C Pressure O to 1500 bar Species Concentration O to 1 0 mole fraction Support Service OLI Systems Inc also offers a wide range of support services for the software which include Hotline Support which allows users to obtain guidance from OLI when trying to simulate difficult chemistry and new processes Update Service which offers updates of the software or thermodynamic property databanks as the need arises Data Service which offers OLI s personnel who will create thermodynamic property databanks for user chemistry not covered by the in place OLI Databanks Requests are considered on a priority basis and Professional Service which offers OLI personnel to model user chemist
69. any user defined mixing dynamics and reaction kinetics The exiting packets of mass energy leaving the unit are then determined by specified parameters such as tank level valve opening and fluid pressure These packets are then passed to the next unit in sequence and the calculation procedure repeated for that unit This first tier of calculation can be summarized as the movement of mass energy through a process during a small but finite increment of time Second Tier Calculation The second or outer calculation tier uses the final state of the process determined by the inner tier calculation as the initial state of the next time increment evaluation This outer calculation proceeds through time increments with each increment resulting from a complete pass through the inner calculation tier The discrete nature of this computation philosophy allows for a high level of flexibility when defining computation parameters for the simulation prior to execution and the altering of system parameters during the simulation OLI ESP User Guide Dynamic Modeling e 519 Structure In order to use DynaChem the process to be simulated must be modeled as a series of Units connected in sequence The connections between Units are known as Nodes and can generally be considered as pipelines through which streams flow from one unit to another Either manual or automatic control valves can be included in these connections if required Units The Unit of a
70. are to be precipitated from solution using a 1 0 molal sodium hydroxide solution until their final aqueous phase concentrations are Species Final Concentration Ferric ion Fe 3 20 ppm Nickel ion Ni 2 15 ppm The process is used to determine the dosing requirements of caustic in order to precipitate the required metals from solution Each metal is precipitated from solution individually and then removed from the effluent using a Separate Block Therefore a two stage process is simulated with each stage consisting of a Precipitator Block and a Separate Block in series Process Build Stage 1 On naming the process block e g PRECIPITATOR STAGE 1 the precipitating reagent dosing stream entering the top of the block is named e g 1M CAUSTIC 1 and its composition specified as Temperature 25 C Pressure 1 atm Flow 200 mol hr H20 55 51 NAOH 1 0 The inlet stream entering the side of the block is then named e g WASTE STREAM and its composition specified as Temperature 25 C OLI ESP User Guide Process Applications e 404 Pressure 1 atm Flow 250 mol hr H20 55 51 NICL2 0 18 CACL2 0 061 MGCL2 0 076 FECL3 0 026 HCL 1 0 The exit stream from the block is then named e g EFFLUENT 1 Parameters On naming the block exit stream the precipitator operating requirements are defined This is achieved via the Action Key and selecting the Parameters facility The type of calculation is to be performed by selecting
71. as an example for this method 1 OLI normally provides the private database as a zip file This file is frequently sent by E mail Detach the zip file and store it in a folder other than in the OLI tree For example c my projects silica zip 2 If sent via CD ROM copy the file to a folder other than in the OLI tree For example c my projects silica zip 3 Decompress the zip file into the local folder If using WinZip you can select all the files and drag and drop into the folder 4 Verify that the database is intact by running the OLI Software Switch to the local folder using the lt Options gt action item Select the private database and see if any thermochemical data has been entered If there is data then the database installed correctly Method 2 Computer wide installation We are using the private database SILICA as an example for this method 1 OLI normally provides the private database as a zip file This file is frequently sent by E mail Detach the zip file and store it the folder c OLI65 ESP this assumes you have installed OLI version 6 5 in the default path Change the path as necessary 2 If sent via CD ROM copy the zip file to the folder c OLI65 ESP this assumes you have installed OLI version 6 5 in the default path Change the path as necessary 3 Decompress the zip file into the local folder If using WinZip you can select all the files and drag and drop into the folder 4 Verify that the database
72. be used which are in effect for this model only The Properties facility also allows the user to enter thermodynamic properties for a lumped substrate OLI ESP User Guide Chemistry Models e 198 Creation Of The Model Definition Once the BioEntry data have been entered for each of the bioreactions the user returns to the usual method for building a Chemistry Model This is achieved by selecting the Exit option from the bioreactions selection menu The inflow list is automatically updated to include other chemicals which will be needed in the model to support biotreatment e g O2 N2 NH3 The phase selection for a biotreatment model will include the vapor and solids phases Bioreaction Constants After the Model Definition is created the Model Definition can be modified to include values for any of the bioreaction constants This is achieved by using the Action Key and selecting the Sections facility and then choosing the Bioreactions option The bioreaction constants are organized by the type of biochemical reaction and within type by individual and composite substrates Constants include Heterotrophic Bioreaction Rate Constants RATE maximum specific growth rate constant 1 hr YIELD true growth yield g cells g subst ThOD removed DECAY decay rate constant 1 hr KSUB substrate half saturation constant g subst m3 KOXY 02 half saturation constant g 02 m3 KNO3 NO3 N half saturation constant g NO3 N m3 KCO3 carbonate half saturatio
73. block Naming the constant in the Chemistry Model Mode of ESP is not sufficient For example to select KSUB as a sensitivity parameter for bioreactor ABC first define KSUB via the Unit Parameters in bioreactor ABC 2 Columns When specifying an exchanger sidedraw or pumparound N refers to relative position within the process block and not to the stage number For example a pumparound can be defined for stage 5 in a column If it is the first pumparound defined in the column its number will be 1 for the purposes of this block Energy Transfer Block This control block allows for a connection of just energy between a block that has a duty an isothermal calculation and a block that requires enthalpy an adiabatic block Data Requirement This block requires that at least one block in the flowsheet be adiabatic Adiabatic blocks allow for an offset of enthalpy to be entered This block uses that parameter for the transfer of energy Unit Parameters There are no block parameters for this unit Unit configuration A name of the block must be specified Source of Energy Block Name This must be a block that has an enthalpy duty as an output parameter These are frequently isothermal blocks Multiplication Factor This allows the amount of energy to be transferred to be adjusted For example if a block has cooled the duty is negative Since it cooled another block must have been heated and the duty required should be positive The def
74. case file or based upon values saved from a previous DynaChem execution OLI ESP User Guide Dynamic Modeling e 521 Tank Unit This type of Unit is used to define any vessel or collection of mass energy which may change in quantity and or volume as well as state Generally this Unit is used to define a tank but may also be used to model the shell side of a process boiler a tray of a distillation column or a continuous stirred tank reactor CSTR The tank is physically defined by the user and the parameters which can be used include tank cross sectional area maximum liquid level maximum liquid volume and exit stream level The user must also include all upstream and downstream nodes to and from the Unit as part of the Unit definition During the simulation the tank liquid level is determined and updated after every time increment Pipe Unit This type of Unit is used to model any process Unit which maintains constant volume Some examples of its use include modeling a section of pipe the tube side of a heat exchanger a heating or cooling coil or a plug flow reactor PFR The Pipe is physically defined by the user and the parameters which can be used include cross sectional area length and maximum volume Liquid level is not applicable for Pipe Units and no mass may exit this Unit until its volume is full The user must also include all upstream and downstream nodes to and from the Unit as part of the Unit definition Valve Spec
75. coefficient type of interest from the list using the Arrow Keys The Action Key is then used and the View facility chosen On choosing this function a small menu is displayed and the relevant information can be selected using the Arrow Keys and Enter Key Choices include OLI ESP User Guide Databook e 103 CHOICE DISPLAYS REFERENCE Full literature reference DATA Interaction coefficient values QUALITY Accuracy of the data DATE Last modification date of the information COMMENTS Any comments associated with the data KEYS The short reference code Other Databook Chapters There are no specific review facilities for the Literature Structure Coprecipitation Sorption Redox and Electrical Chapters For further information on general facilities refer to on page For an example of material code review see the following page OLI ESP User Guide Databook e 104 Data Reports The facility is available to report specific information for either an individual species or class of species This facility is normally used to compare data for a class of species using a wildcard entry The function can be used for any databank and in any chapter of OLI Databook Method Initially the databank to be searched e g PUBLIC GEOCHEM LAB must be specified followed by the relevant chapter on the succeeding screen The Action Key is then used and the Reports facility chosen Note When using the Experimental or Literature Databook Chapters the
76. correlations and criteria of phase equilibria at each stage however the mass transfer limited column applies for the nonequilibrium model which explicitly accounts for mass and heat transfer except material and energy balance and phase equilibria Therefore the mass transfer limited column may provide more realistic concentration and temperature profile through the column In the mass transfer limited column each stage is divided into five parts vapor bulk vapor film vapor liquid interface liquid film and liquid bulk the mass transfer and heat transfer resistances are assumed to lie in two thin film layers that are separated by the vapor liquid interface at the interface the vapor and the liquid are in equilibrium The unit may be set to a single stage standard or mass transfer limited column without condenser and reboilor Data Requirements A minimum of one feed stream and two exit streams i e distillate and bottoms must be named when using the unit for distillation An additional feed must be added when using the unit as a stripper The feed stream temperature pressure flow and composition data must be specified by the user or be a OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 569 product stream from another Process Block The number of stages will default to 10 and appear that way on the initial screen The user may override this value If there is a condenser or reboiler these will count as stages Additional
77. data You may notice that some of the sets of experimental data are beyond the range of the coefficients for the OLI model This is because the data in the Experimental Chapter includes the DIPPR pure component data for that property OLI ESP User Guide Getting Started e 41 Plotting the Experimental Data e The next excursion on our tour through the Databook will be to look at a plot of the data We do this by using the Action Key and moving to the Action Bar By using the right arrow we can move to the Plot facility on the Action Bar and then press lt Enter gt to obtain a plot of the stored data versus the plot based upon the curve fit e By pressing lt Esc gt repetitively we can now go back to the Chapter Selection Menu Viewing the Structure of an Organic Species e The final excursion on our tour through the Databook will be to look at the structural drawing for an organic species Start by selecting the Structure Chapter After highlighting this Chapter press lt Enter gt to open this Chapter of the Databook e To find an interesting organic species to display type in the wildcard species name CHOL The first screen of a list of all of the species containing CHOL at the start of their name will be displayed Highlight Cholesterol and then press lt Enter gt The structure headed by the ESP internal name CHOLESTEROL is then displayed Exiting the Databook e Press lt Esc gt repetitively until the prompt Do
78. e 427 STREAM OUTLET TO FROM CLARIFIER Temperature C Pressure atm pH Total mol hr H20 ACETACID CO2 COCL2 ACET2 H2S04 H2S N2 NH3 02 WASTE NH4ACET H3 PO4 BUGHINERT BUGHACTIV NH44H2C033 NH43P04 OLI ESP User Guide 20 000 1 0000 8 0929 1 1380E 06 1 1380E 06 5 7763E 05 37630 77326 6 2738E 02 3 8454 2 0563E 02 11 909 4 2711 4 0749 13 35 2 8179E 04 7 9864E 08 25134 8 1569 6 6869 77326 Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction Solid fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Ionic Strength Process Applications e 428 2 0507E 07 20 542 7 7841E 10 7 3884E 06 1 7247E 04 6 5112 1 7739E 03 STREAM SLUDGE TO FROM CLARIFIER Temperature C Pressure atm pH Total mol hr H20 ACETACID CO2 COCL2 ACET2 H2S04 H2S N2 NH3 02 WASTE NH4ACET H3 PO4 NH44H2C033 NH43P04 Total g hr OLI ESP User Guide 15597 7 9172E 07 5 1577E 03 1 0599E 02 8 5992E 04 5 2707E 02 2 8185E 04 16323 5 8542E 02 5 5852E 02 18308 3 8623E 06 1 0947E 09 2 8106E 05 Volume m3 hr Enthalpy cal hr Vapor fraction Solid fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Ionic Strength Process Applications e 429 20155 1 0670E 09 1 724 7E 04 6 251102 1 77
79. ee ade edhe eae 523 Valve Hysterisis And Stick Slip ccccccsscccsseceessecesseecsseeeesseecseecessecessececsseceseecseecsaeeecaaecesseaaaecensees 523 Valve Typen denas ta ata a aa aa a iaa aaea aa a e aaa ea shee ae vs UR rode 523 Pump Specificatie ans 523 Pump Discharge Pressure ccccccessesssececececsssnneaeeeeeceseeeaeeeeeeeseseesaaaeseeceseeseaaeaeeeeesessessaeeeeseuseeaeeeeeens 524 PUMP Characteristics sisi da dis inte 524 ControliLoop Specification pa a Rare EC 524 Controller TYPES uti aii dd idad 525 Controller Settings omita add traia lodo al aia 525 Time Print And SaVe Specification a a dE URSO conducts a aaa 525 TiME Specific a di idas 526 Print SPECICATION nnen a TA A AAA do datada aA 526 SaVe PEC E EA E A E Buus NOR abate dee T 526 Chapter 9 REPETEN CO stay dia cdo 528 OVE EW kc td e ves et 528 A A ceeded sustaencadsasuseduetetearedeluauededeueersdadsbechoatvetesetectedvy 528 Commonly Used Keystrokes tit ibas 528 Keystroke UM ais de 529 Action Key Facil A sas IDE NaN DEDE 529 Chapter 10 Temperature Ranges caeiie tiine oaiae eanna daea ian aatan eeina ATAA E AAAA ANARA 542 What are temperature ranges TRANGE u cccccccssscccecssscececssecececsaecececsaeeececseseceesaeeeeeesaeeecsesaeeeeeeaaeea 542 Chapter 11 Installing Private Databases ccccnnccccconnnncnonononannnnnnnonnnnnnnoncnnnnnnnnnnonnnnnnnnnnnanenonnnnnnnanannnnnnns 546 A A Ate fleas EARE IE AE O TE AEAEE E EA AE BE E 546 Metod L Locat mat a
80. either the bubble point temperature for a particular stream pressure or predict the stream pressure for a sample bubble point temperature of interest The user defines the bubble point temperature or pressure A vapor fraction value of 1 x 10 to depict the onset of vapor is used Dew Point This option allows the user to determine either the dew point temperature for a particular stream pressure or predict the stream pressure for a sample dew point temperature of interest The software can only determine a dewpoint if all species in the stream are volatile The user simply must define either the dew point temperature or pressure to be considered A water fraction value of 0 001 to depict the onset of liquid is used by the software Precipitation Point This option allows the user to adjust the composition of one component until another specified component begins to precipitate Both components are selected from a list of species in the Chemistry Model Composition Target This option allows the user to specify the concentration of species ionic or molecular in the phase of interest by varying the amount of an inflow OLI ESP User Guide ToolKit e 255 Vapor Target This allows the amount of vapor to be defined in four ways T Vapor Amount P Vapor Amount T Vapor Fraction P Vapor Fraction The ScratchPad offers several Actions including Units Customary selection of units Guess User guess for an Inflow t
81. example Consider a species B undergoing the following REDOX reaction in a chemical system containing the three elements B O oxygen and H hydrogen 2BOAQ BO3ION HION H20 3HBO2AQ 2BO2VAP 2BOVAP 02VAP This reaction contains three valence states of species B one of oxygen and one of hydrogen namely Element Valence Bin BO 2 B in BO2 1 3 B in BO3 1 5 B in BO2 4 Element Valence O in H20 2 O in 02 0 Hin H20 1 OLI ESP User Guide Chemistry Models e 186 Data Entry Hence the data entry to define the redox reaction in the Chemistry Model Definition are the EQUILIBRIUM equations 2BOAQ BO3ION HION H20 3HBO2AQ 2BO2VAP 2BOVAP 02VAP Guidelines 1 Since the generated material balance and valence equations are not displayed in the Model Definition file but are added during the Model Solver generation errors can occur during the generation step In order for the Model Solver to be generated the following relationship must be true for the model Total number of Total number of species Total number of Redox equilibrium relationships exhibiting different valence reactions included in the in the model states in the Model Inflow Model by the user list e g IN A One overall generated Number of species groups Total number of species conservation of valence defined in the ASSOCIATE e g number of material equation record codes defined in the 4 le ASSOCIATE record Total number of species created in the Chem
82. fraction Solid fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol OLI ESP User Guide 3825907 1 0000 1 7466E 02 22560 1 3605E 18 1 2765E 09 4 7629E 11 11 297 6 6039E 03 2 3366E 04 1 0000 Process Applications e 446 Ionic Strength 0 0 OLI ESP User Guide Process Applications e 447 STREAM SEPD LIQUID TO MIX NEUTRALIZER FROM SEPARATE1 Temperature Pressure atm pH Total mol hr H20 Co2 H2S04 HCL NH3 SO2 SO3 OHION CO3 ION HCO3 ION HION HSO3 ION HSO4ION NH2CO2 ION NH4 ION NH45S04 ION CLION S20510N OLI ESP User Guide 12707 2 5519E 12 1 7800E 08 3 3564E 08 26277 4 0602E 16 3 2613E 12 4 6785E 15 1 4473E 06 72356 7 3462E 02 1 3876 1 2668E 14 2 9786 54807 26497 4 1630E 08 Process Applications e 448 SO3 ION SO4 ION Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction Solid fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Ionic Strength OLI ESP User Guide 2 6535E 07 71406 6533 1 6 3742E 03 2 4066E 07 11337 112 18 71519 Process Applications e 449 STREAM CAUSTIC REAGENT TO MANIPULATE CAUST FROM Temperature 30 000 Pressure 1 0000 pH 13 707 Total mol hr 101 77 mol hr H20 98 230 OHION 1 7696 HION
83. history can be identified with either REC user recommended EST estimated EXP experimental The data quality can be expressed as either a percentage standard deviation or variable deviation UNIT Specification of units for which experimental or function relationships are defined Two entries are normally required If no units are entered Sl units are assumed OLI ESP User Guide Databook e 120 Note 1 REF must be defined when a literature reference has been specified Note 2 EQNO and TRAN must be defined when a function dependent equation has been specified Note 3 UNIT must be defined when either experimental or function relationships are defined Comments Record This option allows the user to comment on defined information for a particular species The function is optional and is generally used to clarify previously specified data Archive Record This is currently not available but it will contain the date value and reason for updating a specific data entry in the Databank Making a Private Databank The facility is available for the user to build a private species databank It is used to specify data for species that are not included in the OLI supplied databanks e g PUBLIC GEOCHEM etc The user can define species data in all chapters of the Databook except Structures However important species property information is generally entered into the Species Chapter of the Databook with supporting data entered int
84. identified as inflow species Species Formula ESP Name Water H20 H20 Methane CH4 CH4 OLI ESP User Guide Process Applications e 513 Ethane C2H6 C2H6 Propane C3H8 C3H8 Butane C4H10 C4H10 Benzene C6H6 BENZENE Carbon dioxide CO2 CO2 Oxygen 02 02 Carbon monoxide CO CO Hydrogen H2 H2 Nitrogen N2 N2 Phase For this example the user should create an Electrolyte and Non Electrolyte Chemistry Model which considers the Vapor phase only The Chemistry Model Definition can then be created Species Equilibrium On creating the Non Electrolyte Chemistry Model file extension MD2 the species equilibrium is included in the Definition This is performed via the Action Key and selecting the Sections facility The Non Electrolyte Model option is chosen and the Vapor Phase Equilibrium heading selected From the list of inflows displayed the required species are selected using the Arrow Keys and the lt Space Bar gt For this example only the Nitrogen N2 species should be omitted from the selection Model Solver Generation On completing the species equilibrium selection the Model Solver files can be generated The format of the Non Electrolyte Chemistry Model Definition is shown following this section j INFLOWS INPUT H20IN CH4IN OLI ESP User Guide Process Applications e 514 C2H6 IN C3H8IN C4H10IN BENZENEIN CO21N 02 1N COIN H2IN N2IN H2C031N SPECIES SPECIES i VAPORS BE
85. in a profile dataset which will be kept between sessions Naming an Editor Also on the Options Action the Setup menu choice allows setting your favorite editor and also browser for editing and viewing disk files Using File Management Use the Utility facility for disk file management Customizing Display Units The Units facility allows changing the default display units for OLI Databook ESP Process and the OLI Express and Water Analyzer components of the OLI Toolkit OLI ESP User Guide Getting Started e 36 Touring OLI This chapter contains among others A Tour of OLI Databook A Tour of ESP Process A Tour of ESP Biotreatment These tutorials have been designed as introductions to the ESP software A Tour of OLI Databook illustrates how to search for chemicals in a databank using the periodic table The tutorial also shows how to find the data for a species and how to find the supporting reference and the experimental data for a particular data item Several OLI Databook features including plot the ability to draw structures and the ability to calculate temperature based properties are also highlighted In A Tour of ESP Process an example process involving pH neutralization is described An advanced application using a control manipulate block scheme to control pH is described in An Advanced Tour of ESP Process In this tour we remove the neutralizer from a previous tour and add a control block mix block and m
86. into five main groups namely Conventional Multi stage Environmental Biotreatment ESP Control Crystallization As implied in the brief descriptions above certain blocks e g membrane can actually be utilized for both Environmental and Conventional applications Each group of blocks is considered separately in this section Conventional Process Blocks This section contains detailed specification requirements for conventional process blocks available in ESP Conventional process blocks are those which simulate physical plant operations Generally these operations include effluent mixing and separation The process blocks also called units that are detailed in this chapter are Mix Flow Split Component Split Separator Heat Exchanger Compressor The specific unit is chosen from a display of all available units by using the Arrow Keys and Enter Key OLI ESP User Guide Process Modeling e 274 Additional specification facilities are available using the Action Key and are detailed for each individual unit Mix Unit This is a conventional process block which allows the mixing of up to 7 feed streams by one of several types of equilibrium calculations The resulting phase separation and speciation within each phase is computed Data Requirement The unit s stream inflows and exit flow must all be given distinct names This enables streams and units to be recognized and linked together when building a complex process A minimu
87. is 2 moles of product O mole of reactant 2 This our conversion equation is K m K x x 55 5091 9 66059E 13 3081 26 2 97668E 09 Why was there 2 moles of reactant In our conversion we ignore the moles of a solid in the molality basis the activity of a solid is unity for the conversion OLI ESP User Guide Converting Reported Equilibrium Constants e 556 OLI ESP User Guide Converting Reported Equilibrium Constants e 557 Chapter 14 Using Constrained Reaction Kinetics Overview Frequently a user wants to describe a chemical reaction in terms of reaction kinetics rather than equilibrium The user may also want to constrain the reaction kinetics such that the forward and reverse rates of reaction do not exceed the limits placed on it by chemical equilibrium To briefly explain the procedure we first need to look at a generic equilibrium reaction aA bB cC dD The standard equilibrium constant expression is eq CHO lafla We are ignoring activity coefficients to simplify the example OLI ESP User Guide Using Constrained Reaction Kinetics e 558 The forward rate U is v kla lB And the reverse rate UV is Ur kg c D At equilibrium the forward rate and the reverse rate are equal This expands to kla B k cf DP Upon re arrangement we get Example 1 Standard Reaction Kinetics OLI ESP User Guide Using Constrained Reaction Kinetics e 559 In this example we are using stand
88. it must be deleted from the definition as its first species entry is identical to that defined in the redox reaction Alternatively if the species BOVAP is not listed as the first species entry in any other the above relationship could be rearranged by the user so that it reads BOVAP BOAQ This would allow the Model Solver to be generated without error OLI ESP User Guide Chemistry Models e 188 Species Check Upon deleting an equilibrium relationship a check must be performed by the user to insure that all the species listed in the Model Definition file appear in the remaining equilibrium or redox relationship An initial approach that may help the user select an equation to delete and then confirm that the species involved are defined in the added redox reactions However this is not always true and the user will have to perform a complete species cross checking procedure Note It is advisable to use a print of the Model Definition file to perform a complete species equation check A specific example of this Chemistry Model can be referenced in the Applications sections Co precipitation Coprecipitation is a phenomena in which an ion in solution replaces an ionic element in a solid species An example of this would be Mg replacing Ca in the CaCO3 solid Presently co precipitation reactions can be included in Chemistry Models created through ESP and simulated by only ElectroChem a ProChem component accessed through E
89. lt Enter gt to run the simulation e Once the simulation is complete we will be prompted to Press any key to continue Press any key and we can then examine the results of simulation Examining the Results e There are two ways to access information generated from the simulation One is display the Stream and Block results from within the Process Analysis mode The other is to move to the Summary mode which will allow a report of the Stream and Process Block results to be sent to the disk or printer In this case let us stay where we are the Process Analysis mode and select the Process Stream Results and press lt Enter gt Now various streams of interest can be perused We suggest that CAUSTIC REAGENT the flow adjusted neutralizer feed stream and NEUTRALIZED LIQ the eventual pH 9 0 process product stream be reviewed The output is shown in Figure 2 2 please note the results in this manual may not be the latest values Please see the OLI support website for the latest output http support olisystems com Documents Manuals OLI ESP This concludes our tour of ESP Process You may now exit the program OLI ESP User Guide Getting Started e 50 Figure 2 2 Stream CAUSTIC REAGENT NEUTRALIZED LIQ Phase Aqueous Aqueous Temperature C 3 0000E 01 3 9575E 01 Pressure atm 1 0000E 00 1 0000E 00 pH 1 3667E 01 9 0000E 00 Total mol hr 2 5761E 02 6 0689E 02 Flow Units mol h
90. metals in H S containing environments it will be necessary to include the sulfur redox subsystem because HS may form sulfides which commonly undergo redox transformations However if you are using H SO only as an acid and do not anticipate any redox reactions you do not have to select the sulfur redox subsystem After selecting the desired redox subsystems press Enter and the software will continue generating the chemistry model Then the relevant redox reactions will be automatically retrieved from the Redox Chapter of the Public and Corrosion if included Data Banks and added to the Model Definition file Manual Inclusion of REDOX Equations In order to manually add reduction oxidation reactions the Model Definition file must first be created and then edited using the Action Key facility and choosing the Sections facility From the list displayed the REDOX heading is chosen followed by Continue on the succeeding screen Edit The Model Definition is then displayed and can be edited as required by inserting the relevant data at the end of the equilibrium relationships listing Note The data insertion must be within the EQUILIBRIUM section and prior to the final END statement displayed on the file OLI ESP User Guide Chemistry Models e 185 The user then simply defines the REDOX reaction equations to be included at the end of the Chemistry Model Equilibrium relationships Example This procedure can be summarized with a simple
91. must be named In addition temperature pressure total flowrate and composition data of the feed stream s must be specified by the user or be a product stream from another process block The user must supply the same information for the dosing stream The dosing stream must be specified as the top entry stream to the process unit The process block outlet stream must be named Additionally the process operating conditions must also be defined by the user Unit Parameters The process mode of operation is defined by using the Action Key and selecting the Parameters facility Two calculation options are currently available to allow the process to be modeled e Adiabatic mixing of the feed streams e Setting pH of the outlet stream If adiabatic mixing is chosen the simulator determines the outlet stream properties based upon the user specified inflows However if a fixed exit pH is required for the effluent the simulator varies the reagent stream flowrate accordingly until the effluent pH requirement is obtained Specifications of pressure can also be made by specifying either a pressure loss across the Mix unit or by specifying the exit stream pressure Unit Configuration This facility is accessed using the Action Key and selecting the Config facility It allows the user to add or delete extra inlet streams to the unit An additional five feeds may be defined if required OLI ESP User Guide Process Modeling e 293 Guidelines 1 W
92. of OLI Databook and allows the user to evaluate a temperature dependent data property at a specific condition Format The Format facility allows the choice of Import Export file format The two options presently available are ESP Readable format and ASCII Transfer formats Import Export The Import Export facility allows the user to both Import data from a file into an OLI databank and Export data from the databank into a file Mode This facility is only available when data is being edited and allows specific data to be inserted or deleted from the databank New ltem New Item will provide the ability to display and update the OLI Data Dictionary The Data Dictionary is where data items and their attributes are defined and stored This facility is not yet available Plot The Plot facility allows the user to plot experimental data sets for species within the databank Records This facility is available in OLI Databook and provides supporting information on primary data within the databank A databank item can have two types of records associated with it Support Record which contains the Reference and Equation Codes quality and the correlation data range where applicable OLI ESP User Guide Reference e 533 Archive Record which contains the date value and reason for the update of any item which has been changed in the databank Archive Records are not yet available Reports The Reports facility is available in OLI D
93. of two methods Select Titrant This option allows the user to specify a suitable acid or base species from the inflow list which is used to reconcile the sample pH NaOH HCI This option reconciles the sample pH using either sodium hydroxide or hydrochloric acid as the reagent Samples This facility allows access to reports for existing reconciled water samples Scratchpad ScratchPad is a facility that allows simple equilibrium calculations on a water sample Calculations that can be performed include isothermal adiabatic bubble point and dew point calculations Reconciled values of water sample concentrations are used if they are available Send Send is the facility used to transfer a generated ESP stream to a named ESP process OLI ESP User Guide Reference e 539 Surveys The Surveys facility allows different case studies to be performed on a water sample Concentration dilution and precipitation studies are possible Template This facility is available to aid the user when specifying inflow species for a WaterAnalyzer Chemistry Model The facility lists species which are present in the Lab Databank and can be used in WaterAnalyzer calculations Selections can be made from the list using the lt Space Bar gt OLI ESP User Guide Reference e 540 OLI ESP User Guide Reference e 541 Chapter 10 Temperature Ranges What are temperature ranges TRANGE TRANGES are a short and name for Temperature anges The equi
94. on the following pages A description of the ASCII Transfer file is not given since this file is used for internal Import Export only Note the ASCII Transfer file extension is given a sequential identification number which corresponds to the particular Databook chapter the data is to be imported to i e Import to ASCII file extension Species Chapter A01 A03 Synonym Chapter A04 Experimental Chapter Vapor Pressure A05 Specific Heat A06 Solubility A07 Activity Coefficients A08 Density Interactions A09 Interactions Chapter A10 OLI ESP User Guide Databook e 108 Literature Chapter References Equations Material Codes A13 lon Codes Structures Chapter Coprecipitation Chapter A16 Sorption Chapter REDOX Chapter A18 Transport All A12 A14 A15 A17 A19 The ESP readable format also called ESR format was developed by OLI to allow an alternative to Databook screen entry when preparing species The ESR format allows a text editor to be used to collect the data needed for a species The Databook Import function than reads the ESR file and adds the species to the current databank The outline of an ESR file has been included below This format can be followed when making new species or new species phases for an OLI private databank A template file called OUTLINE ESR contains this outline and is included with other system files in the ESP system directory OLI ESP User G
95. operate if two or optionally three phases exist on every stage of the column For columns without a condenser and or reboiler unit a feed stream must be specified entering at the respective position of the omitted unit The phase of this stream must be correctly defined A liquid phase feed stream is required as an alternative to a column condenser and a vapor phase stream in place of a reboiler unit i e the column must have two phases flowing to and from every stage When defining a stripper unit an all liquid feed stream must be specified entering the top of the column and the stripping vapor must enter the bottom of the unit When defining stripper column parameters a zero liquid reflux i e distillate flow must be made This is because the distillate flow exiting the unit must only exist in the vapor phase OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 573 7 All column stages are numbered from bottom to top 8 Ifa feed stream contains both a vapor and a liquid phase the liquid goes to the feed tray specified by the user and the vapor goes to the stage above OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 574 Stripper Schematic OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 575 STRIPPER y PROCESS UNIT NAME y NO OF COLUMN STAGES y INFLOW STREAM NAME y INFLOW STREAM SPECIFICATION y INFLOW STREAM STAGE
96. or zero if either limiting value is exceeded Example This description on how to specify user defined variables can be summarized with a simple example Consider a species A existing in a multi component liquid vapor system The partial pressure of this species is to be determined within specified limits The limits of interest are 1 The total vapor content of the system is zero 2 The total vapor content of the system exceeds 1 000 gmoles OLI ESP User Guide Chemistry Models e 166 The input to the Model Definition file will be of the following form EQUATIONS DEFINE PA PT YA STEP V 1D 08 1D 03 END where PA user defined variable i e partial pressure of A PT software recognized variable for the total pressure of the system YA software recognized variable for the vapor mole fraction of species A STEP software recognized function for imposing calculation limits to an expression V software recognized variable for the total vapor content of the system Note The lower limit concentration value is expressed as 1D 08 and not as zero This practice is recommended when formulating user STEP functions A complete description of software recognized variables appears in Appendix Chemical Kinetics Reaction Kinetics Overview The OLI thermodynamic framework supports reaction kinetics Reaction kinetics can be defined in standard Arrhenius terms or in terms defined by the user There are only two unit operations that
97. performed by the software The following five types of parameters may be defined Interaction Type Description BROMLEY lon lon interaction parameters used in ProChem and ESP s activity coefficient equations DENSITY Interaction parameters ion ion and molecule molecule used in ProChem and ESP s aqueous density equations PITZER lon molecule and molecule molecule interaction parameters used in ProChem and ESP s activity coefficient equations SRK Interaction parameters used in the Soave Redlich Kwong SRK Equation of State which is used in ProChem and ESP s nonaqueous thermodynamic framework Method In order to enter data the Interactions Chapter must initially be accessed The user then specifies the pair of species for which data is to be defined On confirming the new species data entry the user must define the type of interaction parameter to be entered OLI ESP User Guide Databook e 133 Interaction Type Selecting an alternative type is achieved by using Action Key and selecting the Edit facility The Action Key is then re used and the Mode facility chosen From the succeeding screen the Insert option is selected The user can then enter the type of interaction parameter to be specified This is achieved by using one of the above quoted parameter type keywords The entry is saved by using the Action Key selecting the File facility and choosing the Save or Exit option Exit automatically saves the data Coefficient Data
98. samples The reconciliation is achieved by following the procedures detailed in on page of this section Sample Sort This function allows the user to sort samples either by name or by date If the samples are sorted by name the list is sorted into alphabetical order The sort by date option lists samples in chronological order with the most recent sample entry listed first Studies This facility is currently not available However it will allow the user to perform various case studies on water samples e g dilution study pH curve etc Template This facility allows the user to define additional inflow chemical species to those previously defined in the respective Chemistry Model for the sample The species to be included are selected from a displayed listing using the Arrow Keys and the lt Space Bar gt If this facility is used the chosen species are automatically included in the Chemistry Model Inflow list However the user must return to the Chemistry Model section of ESP Process in order to re create the Chemistry Model Definition and re generate the Model Solver respectively OLI ESP User Guide ToolKit e 248 Units This facility allows the user to change the units in which lab analysis data is being defined Initially the data is expressed in mg l but the values can also be displayed in ppm or molality If the display units are changed during a lab analysis specification any previously defined concentration data is n
99. selecting the Parameters facility The parameters available are as follows Parameter Value Comment Computation Option Adiabatic or Isothermal Temperature User Isothermal Only Pressure or Press Drop User Isothermal and Adiabatic Hydrates Selection User Default All Four Hydrates OLI ESP User Guide Process Modeling e 298 Unit Configuration Unit has fixed configuration and therefore the Config option is inactive for this unit Guidelines None Membrane Unit This is an environmental process block which allows for the separation of salts from a single process feed stream through the use of a semi permeable membrane As a result of this separation two product streams result one called the concentrate stream and the other called the permeate stream The specification of a permeate inlet stream is optional Data Requirement The unit s stream inflow s and exit flows must be given distinct names This enables streams and units to be recognized and linked together when building a complex process A minimum of one conventional feed stream and one additional optional permeate feed stream together with their conditions must be defined by the user or said stream must be a product stream from another process block Unit Parameters This facility is accessed using the Action Key and then selecting the Parameters facility The parameters available are as follows Parameter Value Comment Total Membrane Area User Specified Manda
100. simply enter the values shown in Figure 2 1 for this stream First however you need to change the default units to metric This is done by pressing the Action Key and highlighting the Units facility on the Action Bar Once this is done press lt Enter gt and a units selection window will be activated Use the right arrow to toggle the first field to METRIC and then press lt Enter gt Metric will now be the default for the balance of this session Now enter the values shown for this stream in Figure 2 1 where dashes are shown the corresponding fields should be left blank When all values have been entered press the lt End gt key or lt Esc gt key to move along OLI ESP User Guide Getting Started e 47 e You will now be prompted to enter the name of the second feed stream Simply type ACID WASTE and press lt Enter gt e Once again you will be prompted to fill out the description of the physical state of the second feed stream Again you should utilize the values shown on Figure 2 1 but this time there will be no need for an excursion to the Action Bar to change units When this step is complete return via lt End gt or lt Esc gt e You will now be prompted to enter the name of the product stream Simply type MIXED WASTE and press lt Enter gt A window which will ask you for the Type of Equil Calc will appear Select Adiabatic and press lt Enter gt to continue You will now enter a screen which prompts for a pressure or pressure d
101. specified as Temperature 15 C Pressure 1 0 atm Flow 200 mol hr H20 55 51 C13H28 0 25 BENZENE 8 0E 02 CACO3 0 12 NAOH 0 50 OLI ESP User Guide Process Applications e 360 02 0 30 The utility inlet stream to the block is then named e g HOT WATER and its parameters defined as Temperature 55 C Pressure 1 0 atm Flow 200 mol hr H20 200 The process and utility exit streams from the block are named e g EXIT OUTLET Parameters The block operating parameters are specified via the Action Key and selecting the Parameters facility Initially the process stream requirements are defined The user should select the process Discharge Temperature and define the value as 40 C For this example the user should also confirm that a utility stream is to be used The utility stream Discharge Temperature option is then selected and specified as 35 Deg C This completes the process definition and the format of the block display is OLI ESP User Guide Process Applications e 361 Mal E esp cl al E File Edit State el File Config Parameters Units Process Check Memo Model Help Heat Exchange Utility optional HOT WATER Process ASTE Heat Enter Name and press lt ENTER gt Editing END Key or FILE Action to exit lt Esc gt Quit lt F1 gt Help lt F3 gt End Save lt F10 gt Actions lt Enter gt Continue 4 Running _ A Process Analysis On saving the process block
102. system editor e g the DOS 5 0 editor EDIT and for the printer port LPT1 Output This facility allows the user to select the destination of the ESP output The results can be sent to the screen the printer or a disk file Search This facility is available in all components of OLI software and is used when the user is either not aware of the OLI name of the compound or where the constituent elements are known and a list of possible compounds is required The possibilities available are to Search By OLI ESP User Guide Reference e 530 Formula where the user inputs the formula of the desired compound using the Empirical formula For inorganics this is a formula with the elements in alphabetical order For organics the Empirical formula organizes the elements by the number of carbons hydrogens and then the other elements in alphabetical order Structure a Search technique not yet available Species Name where the user enters the name and a search is then made of the synonyms to find the species within the OLI databanks Periodic Table where the user highlights those elements known to be present using the lt Space Bar gt and then chooses the Select criterion via the Action Bar Reference Chapter 3 1 6 Select This facility is only available when a Databank Search By Periodic Table is performed The facility is used to limit the search of the Databank and is accessed after the user selects the elements of interest fr
103. the WaterAnalyzer can then be used in the Process Blocks facility of ESP Process Build This is an important facility because ESP Process flowsheet feed streams must be on a molecular basis In order to use the WaterAnalyzer special considerations need to be given when defining both the Chemistry Model and the water samples OLI Express OLI Express allows the user to study individual streams These studies can involve single calculations such as a bubble point This is done with a facility called ScratchPad Alternatively these studies can involve a series of parametric calculations This is done with a facility called Survey ProChem Electrochem The ProChem program allows for greater flexibility in single stream studies than OLI Express Specifically the user can fix and free multiple input and calculation variables rather than the single independent variable supported by surveys in OLI Express The procedures for using the ProChem ElectroChem program is documented in the ProChem User Manual available separately through OLI WaterAnalyzer Chemistry Model OLI ESP User Guide ToolKit e 225 Prior to using the WaterAnalyzer of OLI ToolKit the user must first generate a Lab Entry Chemistry Model for the system on an ionic species basis Generally when using OLI Software a conventional Chemistry Model is generated from a molecular species inflow listing for the system The procedures detailed for the Lab Entry Chemistry Model are w
104. the case of two liquids both liquids are considered the distillate The user is required to make an initial estimate of the enthalpy using the heat exchanger parameter for the top stage Total Condenser at the bubble point with fixed Reflux ratio The temperature is adjusted such that the vapor liquid ratio is atthe bubble point temperature The distillate is all liquid but the ratio of liquid distillate and liquid reflux is at a specified ratio In the case of two liquids both liquids are considered the distillate The user is required to make an initial estimate of the enthalpy using the heat exchanger parameter for the top stage The definition of reflux ratio is i Distillate Rate moles Reflux Ratio pee ee Reflux Rate moles Sub cooled Total Condenser with a fixed distillate rate and temperature The temperature of this condenser is set below the bubble point temperature The distillate is all liquid and the enthalpy is adjusted to match the specified distillate rate In the case of two liquids both liquids are considered the distillate The user is required to make an initial estimate of the enthalpy using the heat exchanger parameter for the top stage Sub cooled Total Condenser with a fixed reflux rate and temperature The temperature of this condenser is set below the bubble point temperature The distillate is all liquid and the enthalpy is adjusted to match the specified reflux rate In the case of two liquids both liqui
105. the film discretization method by specifying the number of films regular mass transfer limited column if the number of film is set to 1 7 8 Column Configuration Additional column parameters can be defined via the Action Key and selecting the Config facility Five options are available Feed Streams This function is optional and allows the user to specify up to 8 additional feed streams to the column OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 572 Product Stream This function is optional and allows the user to specify up to 8 additional product streams from the column Condenser Reboiler This option allows the user to delete or insert these respective units from to the column Initially the process block includes the two units on the display Pump arounds This function is optional and allows the user to specify side stream pumparounds if required Pumparounds must be from a lower to a higher stage of the column and the flowrate must be defined Guidelines 1 When defining feed stream compositions and column operating parameters the Enter Key must be pressed after every data entry even if it is zero If this is not performed the data entry is not saved For columns with condenser and or reboiler units the heat duty estimates defined by the user must be such that a vapor flow exists on the bottom stage and a liquid phase flow exists on the top stage of the column respectively The column can only
106. then be used when searching for information in the Species Chapter of OLI Databook The search procedures available are described in on page of this section OLI ESP User Guide Databook e 79 Experimental Chapter The Experimental Chapter of OLI Databook contains the source data used to develop a limited portion of the temperature dependent data fit equations for the thermodynamic properties in the Species Chapter The experimental data contained in this chapter includes vapor pressure vapor heat capacity and aqueous solubility information for a pure component species as a function of temperature as well as mean activity coefficient and density information for a single salt solution in water as a function of salt concentration Literature Reference The user can access the literature reference from which the data was taken as well as display the experimental data in tabular or graphical format using the Action Key facilities Reference pg Interactions Chapter The Interactions Chapter of OLI Databook contains the regressed binary interaction coefficients for calculating activity coefficients and excess density These coefficients are developed from information stored in the Experimental Chapter of the databank and are used in the calculation of the aforementioned thermodynamic excess properties The regressed coefficients for interactions between two species currently stored in the databank include Bromley Coefficients These d
107. which do not contain additional chemical phenomena sections The models are included for reference purposes as they relate to specific block applications previously described in this section OLI ESP User Guide Process Applications e 473 Electrolyte Chemistry Model With Reaction Kinetics The following Chemistry Model describes an aqueous phase system involving chemical reaction kinetics The model is generated to simulate a chemical Reactor Block which is described in Reactor _ Reactor Block on page 391 of this section Chemistry Model The following Chemistry Model describes an aqueous system involving chemical reaction kinetics for the hydrolysis of urea The reaction kinetics equilibrium constants are defined using the Arrhenius Equation Process Chemistry The Chemistry Model is created to simulate the hydrolysis of urea in a chemical reactor by Arrhenius based reaction kinetics The following four species are identified as inflow species Species Formula ESP Name Water H20 H20 Carbon dioxide CO2 coz Ammonia NH3 NH3 Urea NH2CONH2 UREA OLI ESP User Guide Process Applications e 474 Phase The user must create an Electrolyte Chemistry Model which considers the vapor phase The Chemistry Model Definition can then be created The user must remember to name the private databank via the Action Key and selecting the Databank facility Sections Kinetics The chemical reaction to be considered is 2NH3AQ CO2AQ NH2CONH2AQ
108. white box should appear referred to as the Parameter List indicating which parameters may be manipulated Total Flow or Stream Components Select Total Flow and enter 1 0 as a value e Press the lt End gt key twice to save this block Describing the Second Mix Block e Again select New Block and press the lt Enter gt key Now select Conventional Blocks from the menu Finally select Mix as the next block e This mix block is similar to the first mix block Use the title NEUTRALIZE2 as the name e On the first inlet stream enter the name SEPD LIQUID making sure you have spelled the stream correctly Alternatively you may press the lt Enter gt key on the blank field and a list of available streams should be displayed Move the cursor to SEPD LIQUID and press lt Enter gt e On the second stream press lt Enter gt and select ADJUSTED CAUSTIC from the list Please note that the name of the stream may be truncated e For the outlet stream enter the name NEUTRALIZED LIQ and press the lt Enter gt key As with the first mixer you will be asked for the type of calculation Select Adiabatic from this list and then press lt Esc gt repetitively and Save the block e Please note Unlike the previous process we are not defining the set point pH in this block That will be done in the next block OLI ESP User Guide Getting Started e 56 Describing the Control Block e Select New Block and then ESP Control Blocks From this men
109. you wish to exit the Databook Press lt Enter gt to exit OLI Databook and then with lt Esc gt once more we can back our way out to the system prompt This completes our brief tour of some of the features of OLI Databook OLI ESP User Guide Getting Started e 42 A Tour of ESP Process As background to The Tour of ESP Process here is a short description of the sample application we will be using as we look at some of the features of ESP Process The Application The tour of ESP Process is based on a sample application of ESP a pH neutralization problem Suppose we have two waste streams that must be mixed together One of the streams is an acid stream in that the pH is less than 7 0 at room temperature and the other stream is a base stream We know from general chemistry that when acid and base streams mix generally heat is evolved resulting in gases being produced In addition if the pH changes significantly solids may form We want to treat any resulting gases from this mixing separately we may need to recover the gases for another process and we also want to remove any solids which may form Finally we want to make sure that the pH of the resulting liquid has been made basic Formulating the Process The figure 2 1 on the next page is a diagram which represents this process in ESP MIX1 is a mixer which adiabatically mixes the acid stream and the base stream The resultant stream has a pH temperature and compo
110. 006 PAGE 8 Stage C6H50 1 S 2 S04 2 10 1 34192E 10 6 01605E 21 3 71009E 04 9 1 33614E 10 1 55150E 21 3 71175E 04 OLI ESP User Guide Process Applications e 384 2nd Liquid Composition 03680E 22 05248E 22 74587E 23 16805E 24 87282E 24 89312E 25 26424E 25 93014E 26 71210E 04 71206E 04 71168E 04 71048E 04 70684E 04 69555E 04 65912E 04 52816E 04 mole fractions 8 33486E 10 7 33452E 10 6 33425E 10 5 33357E 10 4 33127E 10 3 32290E 10 2 29004E 10 1 13799E 10 Stage H20 10 72412E 04 9 09377E 04 8 97406E 04 7 94797E 04 6 94201E 04 5 94018E 04 4 93751E 04 3 92671E 04 2 87907E 04 1 66853E 04 2nd Liquid Composition OLI ESP User Guide C6H50H 07287988 06891563 06814796 06797209 0679008 06778553 06745082 06639378 06292157 05072559 902002 925035 92998 93113 931432 931603 931951 933012 93649 948708 79213E 11 40016E 11 32904E 11 31347E 11 30862E 11 30315E 11 28825E 11 24149E 11 09092E 11 61178E 11 mole fractions Process Applications e 385 H2S 009396278 002424493 30904E 04 64471E 04 28898E 05 11810E 05 90971E 06 51576E 07 87917E 07 96434E 08 Stage PCRESOLE SO3 NAOH NA2S 0 5H20 NA2S 5H20 10 01504909 1 99466E 24 17658E 20 40080E 19 69150E 19 9 003015241 1 81979E
111. 03 7H 0 35 37 Na COze1H 0 37 109 Na2CO3 109 350 A plot of the log K for each solid is displayed below LOG K v Temperature for Na2CO3 solids LOG K10 E LOGKT 4 LOG K1 LOG KPPT Log K H Series5 Na2CO3ppt rae Series7 Na2C03 10H20 Na2C03 1H20 Na CO3 1 0H 0 Na2C03 7H20 273 293 313 333 353 373 393 413 Temperature K The temperature range in which each solid is stable is displayed with a vertical line on the plot For a given solubility of Na CO the lower on the plot the smaller the Ksp solubility product and therefore the higher the scaling tendency Solids with high scaling tendencies will predict to form It can be seen that the deca hydrate species does not extrapolate well to high temperatures If we concern ourselves OLI ESP User Guide Temperature Ranges e 543 with 350K we can see that if the deca hydrate was allowed to be in the model the equilibrium based solver will attempt include it over the actual solid which is the mono hydrate Since the deca hydrate species is outside its temperature range it will be mathematically eliminated from the equations Such solids are frequently shown in ESP with the tag EXCL TR to indicate that the scaling tendency was calculated but not used actively in the software the solid was EXCLuded due to Temperature Range issues OLI ESP User Guide Temperature Ranges e
112. 1 1 0 999997 0 999997 Flow Units mol hr mol hr mol hr mol hr H20 21019 88 1 78914 21018 1 C6H50H 9000277 193 913 706 115 H2S04 2 86E 05 7 43E 08 2 28E 11 H2S 25 0008 25 0007 2 66E 05 PCRESOLE 400412 40 0412 7 38E 06 SO3 2 05E 15 5 31E 21 2 98E 15 OHION 1 26E 10 1 13E 10 HION 16 7087 17 7068 HSION 4 17E 05 8 98E 11 HSO4ION 8 29199 7 29393 NAION 4 91117 4 97161 NASO4ION 0 0889775 0 0285364 C6H5OION 122806 2486 06 SION 3 36E 16 6 38E 22 OLI ESP User Guide Process Applications e 379 SO4ION 6 61946 7 67798 C6H14 2400 2399 96 0 0378954 Total mol hr 22021 57 2400 2660 704 21761 93 Total g hr 470149 206828 230289 446688 Volume m3 hr 0 438051 0 314514 0 330782 0 397792 Enthalpy cal hr 1 47E 09 1 14E 08 1 23E 08 1 46E 09 Vapor fraction Solid fraction Organic fraction 0 07527915 1 1 BLOCK REPORT BLOCK NAME Phenol Removal BLOCK TYPE Extractor Duty cal hr Total Mass 0 0 g hr Total Energy cal hr OLI ESP User Guide Process Applications e 380 In 676977 1 58779E 09 Out 676977 1 58780E 09 Rel Diff 8 86753E 08 5 19654 Column Profile Stage Temperature Aqueous Rate 2nd Liq Rate Pressure e mol hr mol hr atm 10 22 04778 21957 05 2660 728 1 9 21 99833 21942 98 2594 503 1 8 21 98778 21939 81 2580 714 e 7 21 98667 21938 9 2577 493 ans 6 21 99
113. 198 66 88673 1 412493 OLI ESP User Guide Process Applications e 370 7 69 33333 466 5198 66 98199 1 425014 6 71 43889 466 6105 66 97745 1 437466 5 78 07778 468 7424 67 03188 1 449986 4 92 56111 478 54 69 17284 1 462507 3 107 5 491 6488 79 00218 1 475027 2 113 7556 497 5908 92 11d 1 48748 1 115 2611 499 0423 98 01224 1 5 Absorber Block For this particular example the Absorber Block simulates the removal of sulfur from an off gas stream using a sodium hydroxide absorbing stream The Chemistry Model for this example is described in this section Process Summary An organic phase off gas generated from a stripping unit contains water methanol hydrogen sulfide and methyl mercaptan The sulfur contained in this stream is to be removed prior to transferring the off gas to a lime kiln It is proposed to remove the sulfur by absorption using a sodium hydroxide solution The simulation uses an Absorber Block to determine preliminary unit design and operating conditions Multiple cases are executed to determine optimum design parameters The parameters which are varied include number of column stages sodium hydroxide strength and flowrate and the inclusion of column condenser and reboiler Process Build On naming the process block e g OFF GAS SCRUBBER the number of column stages should be specified as 6 by changing the displayed value of 10 The inlet stream to the top of the column should then be named e g WHITE LIQUOR and its c
114. 20 points are allowed Unit Configuration This facility allows the user to add or delete extra inlet streams to the unit and is accessed via the Action Key and then selecting the Config facility An additional six feeds may be defined if required Guidelines When additional streams are to be added the user must first insure the minimum configuration of feed and product effluent are specified prior to using the Config facility OLI ESP User Guide Process Modeling e 309 ESP Control Blocks Manipulate Unit This is an ESP Control Block which allows the mixing of up to 7 feed streams adiabatically Either the resulting flow or individual components can be multiplied by a factor The resulting phase separation and speciation within each phase of the outlet stream is computed Data Requirement The unit s stream inflow and exit flow must all be given distinct names This enables streams and units to be recognized and linked together when building a complex process A minimum of one feed stream and their respective temperature pressure flow and composition must be defined by the user Unit Parameters This facility is accessed via the Action Key and then by selecting the Parameters facility It allows the user to specify the factors by which either the Total Flow or Stream Component composition of the exit stream can be multiplied Unit Configuration This facility allows the user to add or delete extra feed streams to the unit and is ac
115. 21938 45 2576 677 1 5 22 00167 21937 54 2576 223 I 4 22 03389 21934 82 2575 225 Ty 3 22 12444 21925 29 2572 322 1 2 22 37389 21892 18 2562 752 I 1 23 04889 21762 2529 775 T Aqueous Composition mole fractions Stage H20 C6H5OH C6H14 H2S04 H2S 10 957316 04030236 1 65472E 06 26066E 15 86485E 04 9 957916 04019409 68984E 06 25598E 15 42003E 05 8 958055 04016937 69771E 06 25494E 15 93229E 05 7 958091 04015994 69958E 06 25461E 15 03812E 06 6 958112 04014581 70009E 06 25423E 15 31386E 06 5 958154 04010531 70043E 06 25320E 15 42523E 07 4 958282 03997771 70120E 06 24986E 15 91468E 08 OLI ESP User Guide Process Applications e 381 3 0 9587 0 0395604 1 70357E 06 1 23862E 15 2 30364E 08 2 0 960146 0 03811603 1 71153E 06 1 19878E 15 5 76931E 09 1 0 96582 0 0324472 1 74136E 06 1 04606E 15 1 22306E 09 Aqueous Composition mole fractions Stage PCRESOLE SO3 NAOH NA2S 0 5H20 NA2S 5H20 10 3 56289E 04 1 64822E 19 0 0 0 0 0 0 9 7 56885E 05 1 64010E 19 0 0 0 0 0 0 8 1 63445E 05 1 63829E 19 0 0 0 0 0 0 7 3 54243E 06 1 63778E 19 0 0 0 0 0 0 6 7 68524E 07 1 63731E 19 0 0 0 0 0 0 ESP V 7 0 PROCESS Extract 09 21 2006 PAGE 7 5 1 66855E 07 1 63609E 19 0 0 0 0 0 0 4 3 62915E 08 1 63211E 19 0 0 0 0 0 0 3 7 9314 7E 09 1 61836E 19 0 0 0 0 0 0 2 1 74425E 09 1 56829E 19 0 0 0 0 0 0 1 3 39277E 10 1 37072E 19 0 0 0 0 0 0 Aqueous Composition mole fractions Stage NA2S 9H20 NA2504 10H20 NA2SO4M NA2504
116. 24 76805E 20 30882E 19 45430E 19 8 43565E 04 1 74341E 24 97634E 19 35081E 21 88178E 21 7 39127E 04 1 69278E 24 21274E 19 65749E 20 28528E 22 6 01633E 05 1 65534E 24 61292E 20 55951E 19 76503E 20 5 54548E 06 1 62550E 24 71251E 19 52562E 23 59641E 20 4 42162E 06 1 59774E 24 92165E 19 07714E 20 05376E 19 3 09034E 07 1 56096E 24 14211E 21 96901E 19 00472E 20 2 66566E 08 1 48141E 24 22577E 20 30297E 19 53439E 19 1 24598E 08 1 24342E 24 77334E 19 90470E 20 0 2nd Liquid Composition mole fractions Stage NA2S 9H20 NA2504 10H20 NA2S04M NA2 S04 NA2S 10 1 47181E 19 3 11350E 20 0 0 0 0 0 0 9 0 0 9 97265E 19 0 0 0 0 0 0 8 3 21207E 20 3 55509E 22 0 0 0 0 0 0 7 8 72047E 22 3 91831E 20 0 0 0 0 0 0 6 8 57256E 20 3 39802E 19 0 0 0 0 0 0 5 1 39349E 21 3 72355E 19 0 0 0 0 0 0 4 1 09986E 20 1 38642E 19 0 0 0 0 0 0 OLI ESP User Guide Process Applications e 386 ESP V 7 0 PROCESS Extract 09 21 2006 PAGE 3 9 19266E 20 5 23103E 20 0 0 0 0 0 0 2 9 29089E 24 1 01587E 19 0 0 0 0 0 0 1 2 95152E 22 4 64596E 19 0 0 0 0 0 0 2nd Liquid Composition mole fractions Stage NA3HS042 NAHSO4 NAOH 1H20 NAHS 10 0 0 0 0 0 0 0 0 9 0 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 Scaling Index Stage NA2S 9H20 NA2S04 10H20 NA2S04 NA3HS04 2 NAHSO4 OLI ESP User Guide Process Applications e 387 10 lt 0001 lt 9
117. 3 OLI ESP User Guide Databook e 144 Chapter 4 Chemistry Models Overview In most cases the user defines a chemistry model by simply entering the names of the chemicals to be covered by the model and the software does the rest However this chapter describes all of the advanced facilities available to the user Every component of the OLI Software which provides for simulation OLI Express ESP CSP ProChem utilizes chemistry model generation as the basis for actual simulations at specific conditions The ultimate objective of chemistry model generation is the creation of simulation support files to allow the actual simulation studies to be carried out Location of The Chemistry Model Function Within various components of the software there are several places where the Chemistry Model Facility can be accessed They are In OLI Express located in the ToolKit e Chemistry Model e Express Calculate e Summary In OLI WaterAnalyzer also found in the Toolkit OLI ESP User Guide Chemistry Models e 145 Chemistry Model Sample Manager ESP Stream Manager Summary In ESP Process Chemistry Model Process Build Process Analysis Summary In CSP Corrosion e Chemistry Model e CSP Stability e Summary This section will now consider the Chemistry Model of the OLI software in further detail To aid the reader reference can be made at any time to the schematic diagram at the end of this Chemistry Model section which is an ou
118. 32 237 239 244 248 249 252 255 257 262 263 266 267 268 272 286 289 290 292 293 295 296 307 308 317 326 329 333 334 335 336 338 342 346 360 365 371 376 390 391 396 404 415 420 436 455 456 474 475 477 478 480 481 484 490 491 492 497 498 502 503 504 512 513 535 536 537 539 Clarifier 28 270 306 308 311 314 316 420 422 425 OLI ESP User Guide Component Split 62 273 274 277 338 342 Composition Target ooooooconocccnnoccccnoncccnanacananncos 255 267 COMPressor asa rarena sra a s 28 270 274 280 Conventional Blocks 47 56 61 62 328 Coprecipitation Chapter oooococnncnnoccnocncoonnonnncnnnonnnoos 82 109 Crystallizer 28 270 290 294 296 297 311 314 316 D Databases ALLOYS EN 23 71 CEMS Es ocios sia a ais 23 71 CERAM ICursos 23 71 CORROSION iie rare diran 23 71 84 86 CRMSE qua EEN 23 71 GEMSE sra chien 23 70 GEOCHEM 23 70 84 86 87 89 92 105 107 121 216 LAB 23 70 74 84 86 87 88 90 92 105 107 226 227 LOWTEMP MSEPUB vuitton tavern eae toes PUBLIC 107 110 121 128 137 139 148 149 193 202 204 207 216 217 503 Databook 16 21 22 24 31 36 37 38 39 40 41 42 69 70 72 79 80 81 82 83 84 85 86 87 89 92 94 95 98 102 103 104 105 106 107 108 109 110 114 116 117 118 119 121 122 128 129 134 13
119. 39E 03 STREAM RECYCLE TO FROM CLARIFIER Temperature C 20 000 Pressure atm 1 0000 pH 8 0929 Total mol hr 1 1536E 06 mol hr H20 1 1535E 06 ACETACID 5 8551E 05 CO2 38143 COCL2 78381 ACET2 6 3594E 02 H2S04 3 8979 H2S 2 0844E 02 N2 12 072 NH3 4 3294 BLOCK NAME BIOREACTOR BLOCK TYPE BioReactor 02 4 1305 WASTE 13 540 NH4ACET 2 8564E 04 H3 PO4 8 0954E 08 NH44H2C033 6 7782 NH43 P04 78381 Total g hr 2 0786E 07 Volume m3 hr 20 822 Enthalpy cal hr 7 8909E 10 Vapor fraction 0 0 Solid fraction 0 0 Organic fraction 0 0 Osmotic Pres atm 10132 Redox Pot volts 0 0 E Con 1 ohm cm 1 7247E 04 E Con cm2 ohm mol 6 5112 Ionic Strength 1 7739E 03 Warnings OLI ESP User Guide Process Applications e 430 Inadequate HRT SRT for Autotrophic Growth Characteristics Reactor Volume m3 300 00 HRT hr 7 2037 O2 Mass Transfer Coef 1 hr 100 00 Reactor Duty Hout Hin cal hr 5 2101E 06 Heterotrophic Autotrophic Minimum HRT hr 6 6555 0 0 Flows m3 hr gal min Feed 41 644 183 35 Air 24 051 105 89 Recycle 0 0 0 0 Wastage 0 0 0 0 Effluent 41 645 183 36 Suspended Solids g hr 951 10 Concentrations OLI ESP User Guide Process Applications e 431 TOTAL Substrate NH3 Nitrogen Dissolved 02 Dissolved NO3 MLVSS FEED mg l 156 30 20 289 Active Cells mg l Inactive Cells mg l Min Subst Achievable mg l REACTOR mg l 99 355 22 733 6 2749 22 838 Heterotr
120. 57 240807 faeo osoasa xose osas 0001384 TJoonsse mms Lo do Ee d EA 0001767 ooovss _5 88E 06 61o sner rse see 72805 So meos DO O E ostra cso Gas 520 1025701 8750003 1463619 9552289 2235261 1442625 004687 0163709 240685 1460089 0036869 3 061999 5 5E 07 287559 610890 759 569 5 5E 07 287542 6612 18 14 43901 0 045924 0 163571 0 104023 14 67772 0 045923 0 028878 EE EE EE pe E ae _0 042174 120 o 0ai7os 0000759 2 18E o9 0 000749 Process Applications e 341 Component Split Block For this specific application the Component Split Block is used to split a feed into two streams one of which contains user defined species component fractions The simple Chemistry Model previously described in this section is used for this particular example Process Summary The Component Split Block is used to split a single multi component feed stream into two exit streams one of which contains user defined species component fractions Generally this block is used as part of a process involving several process blocks However for example purposes this block is simulated individually Process Build On naming the process block e g C SPLIT the feed stream to the block is named e g FEED and its parameters specified as Temperature 25 C Pressure 1 0 atm Total flow 100 mol hr H20 55 51 C13H28 0 10 BENZENE 0 05 CACO3 0 10 NAOH
121. 6 137 138 139 140 143 148 149 203 2206 216 217 223 227 261 531 532 533 534 DehydratoOr cssnisemenesasirsiesieearisaedo 28 270 290 298 Dew Point ss cesesssiiniirsssssesciaegiseseseeia 242 255 267 275 E Aae ETT oe iia 83 ElectrodialySsis ccscccsscssseeseeeseees 28 270 290 300 ElectrolyZer otitis 271 290 303 Environmental Blocks oooo o 49 390 398 Equations 81 83 92 94 109 127 136 160 161 163 164 179 182 185 209 536 equilibrium Error Not a valid bookmark in entry on page 543 ESP 15 16 17 19 21 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 42 43 45 46 47 48 50 52 53 55 57 59 60 68 70 85 106 107 108 109 110 111 115 124 133 145 146 147 168 177 182 183 189 195 202 215 224 225 235 243 244 248 251 253 261 262 263 270 271 273 274 281 290 294 295 306 308 310 312 313 315 317 318 323 325 326 327 Multistage Condenser Types e 595 331 333 334 336 337 340 344 348 362 364 368 373 378 382 384 387 389 390 393 398 407 417 420 423 436 438 454 455 458 467 474 477 481 484 485 490 497 503 505 512 528 529 531 532 533 534 535 536 537 538 543 546 547 553 563 567 591 ESP Control Blocks oooooo 55 57 310 436 Experimental Chapter 41 80 81 85 86 87 89 91 92 101 108 130
122. 6 2949E 14 NAION 1 7696 Total g hr 1840 4 Volume m3 hr 1 7804E 03 Enthalpy 6 8999E 06 Vapor fraction 0 0 Solid fraction 0 0 Organic fraction 0 0 Osmotic Pres 50 193 Redox Pot 0 0 E Con 1 ohm cm 18740 E Con cm2 ohm mol 188 54 Ionic Strength 1 0000 OLI ESP User Guide Process Applications e 450 STREAM VARIED CAUSTIC TO MIX NEUTRALIZER FROM MANIPULATE CAUST Temperature C Pressure atm pH Total mol hr H20 OHION HION NAION Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction Solid fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Tonic Strength OLI ESP User Guide 4 2660 1 5175E 13 4 2660 4436 7 4 2920E 03 1 6633E 07 18740 188 54 1 0000 Process Applications e 451 STREAM NEUTRALIZED LIQ TO FROM MIX NEUTRALIZER Temperature Pressure atm pH Total mol hr H20 Co2 H2S04 HCL NH3 SO2 SO3 NAHCO3 OHION CO3 ION HCO3 ION HION HSO3 ION HSO4ION NACO3 ION NAION NASO4 ION NH2CO2 ION OLI ESP User Guide 8 0043E 05 9 9583E 28 2 2782E 16 1 3871 5 0475E 11 5 3321E 4 5547 2 3428E 7 9238E 1 7968 1 1840E 4 8282E 2 5170 4 1651 E m E E E m E E E m E 03 04 02 02 08 03 08 03 9 2952E 02 1 6474E 02 Process Applications e 452 NH4 ION NH4 S04 ION CLION S205 ION
123. 9 CAION 2 74E 04 5 20E 05 CAOHION 4 60E 04 1 23E 04 COSION 0 00156713 0 00498072 HCO3ION 1 75E 07 1 86E 07 HION 7 82E 14 2 68E 13 2 19E 14 NACOSION 6 66E 06 2 83E 06 NAION 0 884792 0 04424 0 840556 CAHCO3ION 5 16E 11 1 42E 11 CAOH2 8 40E 04 0 00480859 Total mol hr 100 8843 49 33292 51 54705 OLI ESP User Guide Process Applications e 345 Total g hr 1876 45 893 522 982 926 Volume m3 hr 0 0185183 0 00409684 0 0145963 Enthalpy cal hr 6 87E 06 3 36E 06 3 51E 06 Vapor fraction 0 006981099 0 002683137 0 01125981 Solid fraction 0 001746715 0 003429488 Organic fraction Separate Block For this specific application the Separate Block is used to separate a single feed stream into four distinct physical phases The Chemistry Model for this example is described in this section Process Summary The process involves a single multi component feed stream being separated into vapor aqueous organic liquid and solid phases Concentration limits are also specified for the four phases Process Build On naming the process block e g SEPARATOR the feed stream to the block is named e g FEED and its composition specified The feed properties are Temperature 50 C Pressure 1 0 atm Flow 100 mol hr H20 55 58 C13H28 0 10 BENZENE 0 05 CACO3 0 05 NAOH 0 10 02 0 01 OLI ESP User Guide Process Applications e 346 On specifying the feed stream composition the fo
124. AC Rackett Z value required for organic species only EQUA Aqueous intraphase equilibrium equation Note 1 Either KFIT or GREF HREF and SREF data need to be specified If KFIT coefficients are defined for a relationship then equilibrium can be predicted by the software accordingly However if GREF HREF and SREF are missing then applications involving the enthalpy or volume of the aqueous phase species will be in error For convenience aqueous stepwise complexes can be entered in a convenient way as follows OLI ESP User Guide Databook e 124 First select the Aqueous Phase Next from the Action Bar select Complex A convenient screen will now appear which allows for the following entries e Metal This must be a primary only containing a single element cation already contained in a standard OLI Databank or the one invoked by the user e Ligand This must be a primary anion already contained in a standard OLI Databank or the one invoked by the user e Background Electrolyte The default is NaCl Since most published stability constants are reported at ionic strength greater than 0 0 OLI must extrapolate the published constant to 1 0 0 To do this some background electrolyte must be identified for such cases e Maximum Order for Metal The default is 1 The entry should be the highest stoichrometric order the cation will achieve e Temperature This is the temperature one or two can be entered at which the stability co
125. Aqueous Species and the operating adiabatically The aqueous species to be removed is then selected from the displayed list using the Arrow Keys and the lt Space Bar gt For this first stage block the user should select the ferric ion FENINON for removal The final aqueous phase concentration for the selected ion is then specified For this example the aqueous ferric ion concentration is to be reduced to 20 ppm Note Initially the units are expressed as molality and are changed by the user simply by entering the required quantity adjacent to the displayed keyword Unit This completes the process definition for the first stage Precipitator Block The format of the process block display is OLI ESP User Guide Process Applications e 405 MIX1 Process MIX Model Define Precipitatd The user should save this definition and then select the New Block option the following screen The user should then select the Conventional Process Blocks and the Separate Block selected from the displayed menu Separate Block Definition Stage 1 This block is used simply to remove the ferric precipitate produced in the precipitator prior to further treatment of the effluent Initially the block is named e g SEPARATOR STAGE1 and the inlet stream is then identified This stream is the exit flow from the Precipitator Block and so should be given the same name to that previously used e g EFFLUENT 1 Two of the four exit streams from the block ar
126. By field Defining the Block Parameter The process block parameter which will receive the transferred value is named by first selecting the process block The process block is selected from a list of process blocks already defined This is achieved by pressing the lt Enter gt key on the blank Block Name field Once the process block is selected the allowed parameters for that block are available Parameters include Process Block Absorber BioReactor Clarifier Controller Crystallizer Csplit Exchanger Extractor Incinerator Manipulate Mix Neutralizer Precipitator Reactor OLI ESP User Guide Parameters Exchanger N Duty Side Draw Liquid and Vapor Flows Pumparound N Flow and Temperature Volume Temperature Duty Pressure SRT Dissolved O Recycle Ratio Wastage Flow Clarifier Area BioReaction Constant Wastage Flow Recycle Flow Total Suspended Solids Target Specification Value Solids Specification Value Temperatures Pressures Component Fraction Discharge T Duty Pressure Utility Outlet T Utility Pressure Exchanger N Duty Side Draw Liquid and Vapor Flows Pumparound N Flow and Temperature Liquid and Vapor Holdup Volume Temperature Pressure Duty Total Flow Factor Species N Factor Pressure Spec 1 Spec 2 pH Pressure Temperature Composition Spec Value Temperature Duty Pressure Holdup Volumes on Non Aq Reactor Process Modeling e 314 Split Split Fraction N Stripper E
127. C03PPT NAHCO3PPT NAOHPPT TRONAPPT WEGSCHEIDERPPT 1 SOLID SCALING TENDENCY SOLIDS ALL EQUILIBRIUM EQUATIONS EQUILIBRIUM BENZENEVAP BENZENEAQ C13H28VAP C13H28AQ CACO3AQ CATON CO3 ION CACO3 PPT CAION CO3 ION CAHCO3 ION CAION HCO3 ION CAOH2 PPT CAION 20HION CAOHION CAION OHION CO2AQ H20 HION HCO3 ION CO2VAP CO2A0 H20 HION OHION H2OVAP H20 HCO3 ION HION CO3 ION NA2CO3 PPT 2NAION CO3 ION NACO3 ION NAION CO3 ION NAHCO3AQ NAION HCO3 ION NAHCO3 PPT NAION HCO3 ION NAOHPPT NAION OHION O2VAP 02AQ TRONAPPT 3NAION CO3 ION HCO3 ION 2H20 WEGSCHEIDERPPT 5NAION 3HC03 ION CO3 ION END Conventional Process Block Applications This chapter describes in detail specific applications for the Conventional Process Blocks available in ESP Process The procedure for defining each block is described and the results produced by the Summary mode are included at the end of each section for reference The Conventional Process Blocks applications described in this chapter are Mix This process block is being used to combine two feed streams and bring the outlet temperature of the stream to the bubble point temperature OLI ESP User Guide Process Applications e 337 Component Split This process block is being used to split a single multi component effluent feed into two exit streams one of which contains user defined species component fractions Separate This process block is being used to separate a single feed strea
128. Data for the CO2 Vapor Pressure e In addition to providing a Reference for the curve fit coefficients for the CO2 vapor pressure which we examined earlier OLI Databook allows us to access the several data sets upon which the fit was based To begin this excursion please highlight the Experimental Chapter line on the current display and press lt Enter gt At this point OLI Databook is opened to the Experimental Chapter e You should now see a window which allows you to access the actual experimental data sets used for the coefficient fits for those particular properties which are a function of temperature The highlight should be on Vapor Pressure so just press lt Enter gt e The next window which requests the Species Name will already have CO2 filled in so press lt Enter gt to continue e We now see five data set choices displayed These are the five actual experimental data sets upon which the coefficients for VP are based Let s highlight the fourth of these data sets At this point press the Action Key and the View facility on the Action Bar will be highlighted Press lt Enter gt to pull down the View menu e The Reference option will be highlighted Pressing lt Enter gt will allow us to look at the reference Pressing lt Enter gt again will bring us back to the pull down menu for View e Continue by highlighting the Data option of the pull down menu By pressing lt Enter gt we will be able to peruse the experimental
129. ELO 2 5 VELO OLI ESP User Guide Process Applications e 463 The individual controller unit locations process variables to be controlled setpoint value and process controller settings are then defined Due to the simulation requiring control action during the second part of the simulation only vector inputs are required for controller gain integral and derivative times The controllers also have dead time which must also be entered as a vector input This is achieved by entering a symbol for the appropriate controller specification A series of displays are then accessed which allow the user to specify the required controller settings for specific time periods of the simulation Multiple settings are allowed in order to simulate self tuning controllers However for this example only one setting per parameter is required The control loop definitions are as follows Control Loop 1 Setpoint value 11 0 Setpoint value ID type PH Setpoint unit ID number 11 Controller gain E Integral time F Derivative time Dead time t The controllers should then be specified to come on line after 0 51 hrs i e the start to the second part of the simulation The following settings should be specified Time hrs Value Keyword Controller gain 0 51 0 24 KC Integral time 0 51 4 15 minutes TAUI Derivative time 0 51 1 0375 minutes TAUD Deadtime 0 51 03 hours DEAD OLI ESP User Guide Process Applications e 464 Control Loop 2 Setpoint v
130. ESP User Guide Process Modeling e 282 units Negative heat duties imply heat removal The End Key returns the user to the process block display Tray Efficiencies This function is optional and allows the user to specify Murphree efficiencies for the column stages and individual components If no data is entered the stage efficiency is assumed to be 1 0 The End Key returns the user to the process block display Tray Hold Up Volumes This function is required for columns whose chemistry contains rate limited reactions This facility allows the user to specify both liquid and vapor hold up volumes for specific column stages The End Key changes the display and returns the user to the process block display Column Configuration Additional column parameters can be defined via the Action Key and selecting the Config facility Five options are available Feed Streams This function is optional and allows the user to specify up to 8 additional feed streams to the column Product Stream This function is optional and allows the user to specify up to 8 additional product streams from the column Condenser Reboiler This option allows the user to delete or insert these respective units from to the column Initially the process block includes the two units on the display Pumparounds This function is optional and allows the user to specify side stream pumparounds if required Pumparounds must be from a lower to a higher stage of the column and the f
131. Flow 0 28155 m hr Recycle Flow 20 822 m hr TSS 50 g m The format of the process block display is as follows MIX1 Process MIX Model Define Clari Process Analysis The process definition is now complete The user should save this block and then execute the case using the Process Analysis mode of ESP Process Summary On completing the Process Analysis a copy of the results can be requested using the Summary mode OLI ESP User Guide Process Applications e 423 The output at the end of previous section summarizes the process results for this example OLI ESP User Guide Process Applications e 424 The streams for this Bioreactor and Clarifier Block shown on a molecular basis STREAM BIOWASTE TO BIOREACTOR FROM k STREAM AIR TO BIOREACTOR Temperature C 20 000 FROM Pressure atm 1 0000 pH 10 335 Temperature C 20 000 Total mol hr 2 3072E 06 Pressure atm 1 0000 mol hr pH 0 0 j Total mol hr 1000 0 H20 2 3071E 06 mol hr NH3 60 322 WASTE 42 757 N2 790 00 02 210 00 Total g hr 4 1571E 07 SSeS Se Volume m3 hr 41 644 Total g hr 28850 Enthalpy cal hr 1 5781E 11 Volume m3 hr 24 051 Vapor fraction 0 0 Enthalpy cal hr 3 6556E 04 Solid fraction 0 0 Vapor fraction 1 0000 Organic fraction 0 0 Solid fraction 0 0 Osmotic Pres atm 6 3165E 02 Organic fraction 0 0 Redox Pot volts 0 0 Osmotic Pres atm 0 0 E Con 1 ohm cm 3 7326E 05 Redox Pot
132. Guide Process Applications e 486 NA2504 IN NA3HS0421N NA6S042CO3 IN NAHSO4 IN CAHCO32CO3 IN SPECIES 1 SPECIES CO2VAP COCL2VAP H2OVAP H2S04VAP HCLVAP HNO3VAP SO3VAP H20 CACO3AQ CASO4AQ CO2A0 COCL2AQ H2504AQ HCLAQ HNO3AQ MGSO4A0 NAHCO3 AQ NANO3AQ OLI ESP User Guide Process Applications e 487 SO3AQ CAHCO3 ION CAION CANO3 ION CAOHION CLION CO3 ION HCO3 ION HION HSO4ION MGHCO3 ION MGION MGOHION NACO3 ION NAION NASO4 ION NO3 ION OHION SO4ION CACL2PPT CACO3PPT CANO32PPT CAOH2 PPT CASO4PPT MGCL2PPT MGCO3 PPT MGNO32PPT OLI ESP User Guide Process Applications e 488 MGOH2 PPT MGSO4 PPT NA2CO3 PPT NA2SO4PPT NA3HSO42PPT NA6S042CO3 PPT NACLPPT NAHCO3 PPT NAHSO4 PPT NANO3 PPT NAOHPPT i SOLID SCALING TENDENCY 1 SOLIDS ALL i EQUILIBRIUM EQUATIONS L EQUILIBRIUM CACL2PPT CAION 2CLION CACO3AQ CAION CO3 ION CACO3 PPT CAION CO3 ION CAHCO3 ION CAION HCO3 ION CANO32PPT CAION 2NO3 ION CANO3 ION CAION NO3 ION CAOH2 PPT CAION 20HION OLI ESP User Guide Process Applications e 489 CAOHION CAION OHION CASO4AQ CAION SO4 TON CASO4PPT CAION SO4 ION CO2A0 H20 HION HCO3 ION CO2VAP CO2A0 COCL2AQ H20 CO2AQ 2HCLAQ COCL2VAP COCL2AQ H20 HION OHION H20VAP H20 H2SO4AQ HION HSO4 ION H2SO4VAP H2S04A0 HCLAQ HION CLION
133. H20 The rate of reaction is Rate Kf NH3 CO2 Kr NH2CONH2 where Kf forward reaction equilibrium constant 20 a concentration of species a Kr reverse reaction equilibrium constant determined by Arrhenius Equation 1 2 x 10 exp 28939 9 8 3142 x T On creating the Chemistry Model file extension MOD the reaction kinetics are included in the Definition This is performed by editing the MOD file and is achieved via the Action Key and selecting the Sections facility The Kinetics option is then chosen and the kinetics data is entered by the user at the end of the equilibrium relationships listing and prior to the final END statement The reaction kinetics previously described are defined as follows KINETICS REAC1 2NH3AQ CO2AQ NH2CONH2AQ H20 RATE1 STD KF 20 AR 1 2E 06 BR 3480 777 EP2 0 Model Solver Generation On completing the chemical reaction kinetics definition the Model Solver files can be generated OLI ESP User Guide Process Applications e 475 INFLOWS INPUT H20IN CO21N NH3 IN NH2CONH2 IN H2CO3 IN HNH2CO2 IN NH42CO3 IN NH40HIN A SPECIES 1 SPECIES i VAPORS CO2VAP H2OVAP NH3 VAP i AQUEOUS H20 CO2A0 NH2CONH2AQ NH3AQ OLI ESP User Guide Process Applications e 476 r IONS CO3 ION HCO3 ION HION NH2CO2ION NH4 TON OHION PRECIPITATES i HYDRATES i SUSPEND SOLIDS EQUILIBRIUM EQUATIONS EQUILIBR
134. HCLVAP HCLAQ HCO3 ION HION CO3 ION HNO3AQ HION NO3 ION HNO3VAP HNO3 AQ HSO4ION HION SO4ION MGCL2PPT MGION 2CLION MGCO3 PPT MGION CO3 ION MGHCO3 ION MGION HCO3 ION MGNO32PPT MGION 2NO3 ION MGOH2 PPT MGION 20HION MGOHION MGION OHION MGSO4AQ MGION SO4 TON MGSO4 PPT MGION SO4 ION NA2CO3 PPT 2NAION CO3 ION NA2SO04PPT 2NAION SO4I0ON OLI ESP User Guide Process Applications e 490 NA3HS042PPT 3NAION HSO4 10N S04I0ON NA65042C03PPT 6NATON 250410N C031ION NACLPPT NAION CLION NACO3 ION NAION CO3 ION NAHCO3AQ NAION HCO3 ION NAHCO3 PPT NAION HCO3 ION NAHSO4 PPT NAION HSO4 ION NANO3AQ NATON NO3 ION NANO3 PPT NAION NO3 ION NAOHPPT NAION OHION NASO4 ION NAION SO4 ION SO3AQ H20 H25S04AQ SO3VAP SO3AQ END Electrolyte Model For Neutralization Example The following Chemistry Model describes a complex multi component aqueous system The model is generated to simulate the neutralization of the aqueous stream which is described in Neutralizer Block on page 396 of this section Process Chemistry The Chemistry Model is created to simulate the aqueous stream equilibrium The following species are identified as inflow species Species Formula Water H20 Sulfuric Acid H2S04 Sodium Carbonate Na2C03 Calcium Hydroxide Ca OH 2 OLI ESP User Guide ESP Name H20 H2S04 NA2CO3 CAOH2 Process Applications e 491 Calcium Sulphate Magnesium Chloride Magnesium Nitrate Sodium Chloride Sodium Hydroxide
135. IION CLION NIOH2AQ NIOHION OHION NIOH2PPT NIION 20HION GEN NIOH3ION NIOH2AQ 0HION NIOHION NI ION 0HION END Bioreactions The following Chemistry Model describes an aqueous phase system containing bioreactions The model is generated to include the substrate in this case a statistical molecule representing an organic waste product The process to biodegrade the substrate is described in Bioreactor on page 420 of this section OLI ESP User Guide Process Applications e 503 Bioentry The Chemistry Model for this system will be created using the AltEntry facility the BioEntry menu option as an aid for the selection of species and creation of the Chemistry Model Species Upon entering the BioEntry facility the user will see a screen displaying the type of information that has been specified for the Chemistry Model along with the type of reactions that have been included The first type of reaction to be defined is the heterotrophic reaction At this point the user is prompted for the name of the substrate which will be included in the bioreactions For this process we will not be using one of the organic species already in the ESP PUBLIC databank but one of our own creation For this Chemistry Model we will create our own substrate name e g WASTE For this molecule the following information is to be specified ThOD 226 4 TON 14 0067 Cl 0 2 S 0 5 P 0 1 Specify Bioreactions Consider the following bioreactions Aerobi
136. IUM CO2AQ H20 HION HCO3 ION CO2VAP CO2A0 H20 HION OHION H20VAP H20 HCO3 ION HION CO3 ION NH2CO2 ION H20 NH3A0 HCO3 ION NH3AQ H20 NH4 ION OHION NH3 VAP NH3AQ KINETICS OLI ESP User Guide Process Applications e 477 REAC1 2NH3AQ CO2AQ NH2CONH2AQ H20 RATE1 STD KF 20 AR 1 2E 6 BR 3480 777 EP2 0 END Electrolyte Model For Stripper Example The following Chemistry Model describes a wastewater stream containing several organic species The model is generated to simulate the possible removal of the organics from the wastewater using steam The process is described in Stripper Block on page 365 of this section Process Chemistry The Chemistry Model is created to simulate the chemical equilibrium behavior of a wastewater stream containing dissolved inorganic salts and several organic species The following species are identified as inflows Species Formula ESP Name Water H20 H20 Nitrobenzene C6H5NO2 NITBNZ Toluene C6H5CH3 TOLUENE Benzene C6H6 BENZENE Sodium Chloride Nacl NACL 1 2 Dichlorobenzene C6H4CL2 MDCLBNZN Phase The user should create an Electrolyte Chemistry Model which considers the Vapor Organic Liquid and Solid phases The Chemistry Model Definition can then be created Model Solver Generation On completing the Model Definition creation the Model Solver files can be generated The format of the Electrolyte Chemistry Model Definition is shown following this section sa xxx TNPUT kkkxk OLI ESP User Guide Pr
137. In this instance individual pseudo components can be entered As with the other techniques a new component can be entered Select Component Figure 4 10 Entering a new pseudo component The name of the pseudo component can be entered and then the thermodynamic properties of the pseudo component can be entered Enter Values for two of the three properties Normal Boiling Pt Specific Gravity Molecular Wt Figure 4 11 Entering pseudo component properties OLI ESP User Guide Chemistry Models e 157 The normal boiling point the boiling point at atmospheric pressure specific gravity or molecular weight can be entered Only two 2 of the three 3 components should be entered One the properties have been entered the thermodynamic method is then selected Select Thermo method gt API CAVETT LEE KESLER Figure 4 12 Selecting thermodynamic methods These methods have been described in a previous section The model is then created normally The pseudo component appears as an inflow species A new section will be added to the chemistry model termed GROUPS which contains the pseudo component information Once the chemistry list is completed the chemical phases to be considered can be defined Phase and Phenomena After the model chemistry has been defined it is possible to select which physical phases are to be considered The software assumes the aqueous ph
138. LIZER and the first stream to the block specified as the Liquid exit stream from the Separate Block e g SEPD LIQUID The next stream entering the clock should be the outlet stream from the Manipulate Block e g VARIED CAUSTIC The exit stream should now be named e g NEUTRALIZED LIQ Parameters Mix Block On naming the block exit stream the Mix operating requirements are defined This is achieved via the Action Key and selecting the Parameters facility The calculation is to be performed with the Mix Block operating adiabatically Controller Block Specification Initially the block should be named e g CONTROL pH The Specification Stream is chosen by pressing the Enter Key on the blank field and selecting the outlet stream exiting the Mix block which will be acting as the neutralizer e g NEUTRALIZED LIQ from the displayed list of streams The Specification Type is selected in the same manner by pressing the Enter Key on the blank field and selecting pH from the displayed list of specifications The Spec Target Value for this example is 9 0 Enter the value in the blank field and press the Enter Key The Block Name which will be controlled is selected by pressing the Enter Key on the blank field and selecting the Manipulate Block e g MANIPULATE CAUST from the displayed list The Block Parameter which will be adjusted is selected in the same manner by pressing the Enter Key on the blank field and selecting Factor F
139. MGSO4 NAHCO3 NANO3 CACO3 OHION CAION CANO3 ION CAOHION CLION OLI ESP User Guide 3 7018E 28 7 4951E 14 6 5581E 11 1 0126E 30 5 4938E 02 25377 19 851 83249 133 49 159 08 24432 2 9290E 04 1 2904E 03 20119 CO3 ION HCO3 ION HION HSO4ION MGHCO3 ION MGION MGOHION NACO3 ION NAION NASO4 ION NO3 ION CAHCO3 ION SO4ION MGOH2 Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction SOLId fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Tonic Strength 5724 2 258 66 1 5549E 06 1 6233E 06 3 3041E 02 1 9684 10922 1296 7 53786 594 52 256 84 1 2145E 03 9828 8 1 0469E 08 102 27 3 9124E 11 7 1446E 05 17 514 0 0 4 2319E 02 73 389 68518 Process Applications e 401 STREAM 37 H2S04 E Con cm2 ohm mol TO NEUTRALIZER 2 Ionic Strength FROM Temperature C Pressure atm pH Total mol hr H20 H2S04 SO3 OHION HION HSO4ION SO4 ION Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction SOLId fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm OLI ESP User Guide 29255 1 1052E 05 2 1277E 09 8 4000E 13 4539 4 8 3527E 05 64852 2 6746E 09 Process Applications e 402 164 04 11 263 STREAM DISCHARGE TO FROM NEUTRALIZER 2 Temperature C 26 270 P
140. N AAQ The species A has units of mole fraction Such a species could be the neutral carbon dioxide molecule CO which is represented as CO2AQ ANON This variable is the natural log of the activity coefficient for the I species The actual expression is AION Ln Y ow in the case of the sodium ion this expression is ANAION Ln Y on OLI ESP User Guide Chemistry Models e 168 AAAQ This variable is the natural log of the activity coefficient for the A species The actual expression is AAAQ En Y 110 in the case of the carbon dioxide neutral molecule this expression is ACO2AQ Ln Ycozao At present the reaction kinetics must be added by editing the Model Definition file i e the user has to type in all the relevant information including software keyword statements The Kinetics are divided into two classes of reactions The first class is distinguished by a material balance code change across the reaction or another way of saying the same thing is that an element changes oxidation states across the reaction All other kinetics reactions are of the second type Example type 1 kinetic reaction CH4 202 CO2 2H20 Material Codes 1001 57 25 1 21 Due to the material balance code changes across this reaction there will be no equilibrium reaction or any combination of equilibrium reaction to produce this reaction This assumes that no oxidation reduction reactions are present in the equilibrium
141. N MGCLOHIN SPECIES 1 SPECIES H2OVAP HCLVAP H20 FECL3AQ FEIIIOH3AQ HCLAQ NIOH2AQ CAION CAOHION CLION FEIII2OH2ION FEIIICL2ION FEIIICL4ION FEIIICLION OLI ESP User Guide Process Applications e 494 FEIIIION FEIIIOH2ION FEIIIOH4ION FEIIIOHION HION MGION MGOHION NAION NICLION NIION NIOH3 ION NIOHION OHION CACL2PPT CAOH2PPT FECL3PPT FEIIIOH3PPT MGCL2PPT MGOH2 PPT NACLPPT NAOHPPT NIOH2PPT CACL2 1H20 CACL2 4H20 CACL2 6H20 FECL3 2 5H20 FECL3 2H20 OLI ESP User Guide Process Applications e 495 FECL3 6H20 MGCL2 6H20 NAOH 1H20 NICL2 6H20 SOLID SCALING TENDENCY SOLIDS ALL EQUILIBRIUM EQUATIONS EQUILIBRIUM CACL2 1H20 CAION 2CLION 1H20 CACL2 4H20 CAION 2CLION 4H20 CACL2 6H20 CAION 2CLION 6H20 CACL2PPT CAION 2CLION CAOH2 PPT CAION 20HION CAOHION CAION OHION F Hi CL3 2 5H20 FEIIIION 3CLION 2 5H20 F Ibal CL3 2H20 FEIIIION 3CLION 2H20 F Ibal CL3 6H20 FEIIIION 3CLION 6H20 F Ibal CL3AQ FEIIICL2ION CLION F Ibal CL3PPT FEIIIION 3CLION FEIII2Z2OH210N 2FEIIIION 20HION FEIIICL2ION FEIIICLION CLION FEIIICL4ION FECL3AQ CLION OLI ESP User Guide Process Applications e 496 FEIIICLION FEIIIION CLION FEIIIOH2ION FEIIIOHION OHION FEIIION3AQ FEIIIOH2ION OHION FEIIIOH3PPT FEIIIION 30HION FEIIIOH4ION FEIIIOH3A
142. NZENEVAP C2H6VAP C3H8VAP C4H10VAP CH4VAP CO2VAP COVAP H2OVAP H2VAP N2VAP O2VAP OLI ESP User Guide Process Applications e 515 i AQUEOUS H20 BENZENEAQ C2H6A0Q C3H8AQ C4H10AQ CH4AQ CO2A0 COAQ H2A0 N2AQ O2AQ E IONS CO3ION HCO3ION HION OHION gt PRECIPITATES j HYDRATES i SUSPEND SOLIDS j EQUILIBRIUM EQUATIONS OLI ESP User Guide Process Applications e 516 EQUILIBRIUM BENZENEVAP BENZENEAQ C2H6VAP C2H6AQ C3H8VAP C3H8AQ C4H10VAP C4H10AQ CH4VAP CH4A0 CO2AQ H20 HION HCO3 ION CO2VAP CO2A0 COVAP COAQ H20 HION OHION H20VAP H20 H2VAP H2AQ HCO3 ION HION CO3 ION N2VAP N2AQ O2VAP 02A0 END OLI ESP User Guide Process Applications e 517 Chapter 8 Dynamic Modeling DynaChem Overview The dynamic modeling program DynaChem allows the user to simulate an unsteady state system Process control systems including engineering parameters such as system and control loop dead time valve hysterisis and stick slip can be included in the simulation if required This section outlines the theory and use of the DynaChem program The user should refer to the DynaChem Handbook for detailed procedures Description Of DynaChem The DynaChem program is one of the ProChem programs and allows a variety of transient processes to be simulated The program can be used to evaluate process performance during process upset start up and shutdown conditions as wel
143. OLI SYSTEMS INC OLI ESP User Guide A guide to using OLI ESP 9 1 OLI Systems 5 7 2014 Copyright 2014 OLI Systems Inc All rights reserved The enclosed materials are provided to the lessees selected individuals and agents of OLI Systems Inc The material may not be duplicated or otherwise provided to any entity without the expressed permission of OLI Systems Inc Y OLE Inc 240 Cedar Knolls Road STE 301 973 539 4996 Fax 973 539 5922 Oli supportO olisystems com www olisystems com This manual was authored by OLI Systems Inc The underlying software is the product of over 40 years of effort by the staff of OLI and over 30 MM dollars of financial support from our clients Disclaimer This manual was produced using the OLI ESP version 9 1 2 As time progresses new data and refinements to existing data sets can result in values that you obtain being slightly different than what is presented in this manual This is a natural progress and cannot be avoided When large systematic changes to the software occur this manual will be updated OLI ESP User Guide Overview e 2 Table of Contents Chapter 1 OVERVIEW CC E E O OE 15 AAA IO 17 Calculation Techniques iia A A A AAA A ceda 18 Calc lation Ranges iii da dad dias 19 A RO 20 OLI Software Engine Components cccccccccecsssssssecececesseseseseceeecssceseseeeeeceseeseaeaeeesecsssesnaeeeeeeseesaeeeeeens 20 OLI Databook and the OLI Databanks
144. PC computers Hardware and support requirements that are required are detailed below PC Platform The OLI Software can be installed on any Microsoft Windows computer The recommended minimum memory requirements is 2 gigabytes of memory Disk storage for the OLI Software is estimated at 75 megabytes of disk storage for a full ESP CSP system but the user should have at least 100 megabytes of free disk storage prior to installation to allow for the system plus workspace The following operating systems are supported Vista Windows 7 Windows 8 OLI ESP User Guide Getting Started e 33 Getting Started Suggestions How to Install OLI Software A separate installation guide is included with each copy of OLI software Where To Work Select a working directory for your OLI problems This directory can be any directory other than the system directory i e where the OLI software has been installed Avoid working in the system directory so that updates of the OLI software can be applied easily For the PC a start up working directory has been made as part of the installation process The working directory is C My Documents My OLI Cases ESP 9 1 Note that example problems have been included in the folder C My Documents My OLI Cases ESP 9 1 Samples Copying the Example Problems On each computer example problems have been included along with the OLI software These problems can be copied to your working directory and can be used to le
145. Properties the distance between crystal sizes and the maximum crystal size are required for production of the crystal size and crystal mass distributions Operating Parameters temperature pressure and crystallizer volume are required Regression of Kinetics Parameters with OLI ToolKit to regress kinetics parameters for use in the nucleation and growth model of the MSMPRCrystal Block the following steps are necessary 1 Assemble the ESP process containing the MSMPRCrystal block for which parameters are to be regressed 2 Enter ESP Toolkit and select MSMPR Regression 3 Name the regression and select the ESP process assembled in step 1 4 Select Specify Regression Input and enter the names of the parameters you wish to fit the initial value the minimum value and the maximum value press Enter for a list of available parameters to be fit highlight the parameters and press the space bar to select 5 Enter the experimental data set of size and distribution 6 Enter the outlet concentration of the solute supersaturation concentration and the specific mass of the outlet solution 7 You may now run the regression and view the results The regression minimizes the residual with respect to the distribution values the outlet concentration of the solute and the specific mass of the outlet solution The regressed values can vary depending upon the starting values of the parameters and different combinations of parameters will give
146. Q OHION FEIIIOHION FEIIIION OHION H20 HION OHION H20VAP H20 HCLAQ HION CLION HCLVAP HCLAQ MGCL2 6H20 MGION 2CLION 6H20 MGCL2PPT MGION 2CLION MGOH2 PPT MGION 20HION MGOHION MGION OHION NACLPPT NAION CLION NAOH 1H20 NAION OHION H20 NAOHPPT NAION OHION NICL2 6H20 NIION 2CLION 6H20 NICLION NIION CLION NIOH2AQ NIOHION OHION NIOH2PPT NIION 20HION GEN NIOH3 ION NIOH2AQ OHION NIOHION NIION OHION END OLI ESP User Guide Process Applications e 497 Electrolyte Chemistry Model For Precipitator Example The following Chemistry Model describes an aqueous phase system containing several metal species The model is generated to simulate the precipitation and subsequent removal of selected metals from the effluent by the addition of sodium hydroxide solution The process is described in Precipitator Block on page 404 of this chapter Process Chemistry The Chemistry Model is created to simulate chemical equilibrium behavior of a multi component effluent The stream consists of several metals contained in a hydrochloric acid solution The detailed process description for this example can be referred to in Precipitator Block on page 404 of this chapter The following species are identified as inflows Species Formula ESP Name Water H20 H20 Nickel chloride Nici2 NICL2 Calcium chloride cacl2 CACL2 Magnesium chloride MgcCl2 MGCL2 Ferric chloride Fecl3 FECL3 Hydrochloric acid HCI HCL Sodium hydroxide N
147. S 2 ZCOMP VOL VOLLIO VOLLIQ2 VOLVAP VOLSOL RATE EXT BRATES BEXTS BRATEE BEXTE BRATED BEXTD TSTEP REACVOL A AQ A ION OLI ESP User Guide total enthalpy aqueous liquid phase enthalpy organic liquid phase enthalpy vapor phase enthalpy solid phases enthalpy inert phases enthalpy cal cal cal cal cal cal aqueous liquid molar density gmoles in soln liter organic liquid molar density gmoles in soln liter aqueous liquid density grams liter organic liquid density grams liter vapor compressibility SiS total volume liters aqueous liquid volume liters organic liquid volume liters vapor volume liters solid volume liters kinetics rate of reaction gmoles hr kinetics extent of reaction gmoles rate of reaction biosynthesis extent of reaction biosynthesis rate of reaction bioenergy extent of reaction bioenergy rate of reaction biodecay extent of reaction biodecay kinetics time step bioreactor volume loge aq phase activity coef hr gmoles liter hr gmoles gmoles liter hr gmoles gmoles liter hr gmoles liters Chemistry Models e 219 Note When the electrolyte model contains a nonaqueous phase then A AQ is the activity rather than activity coefficient AH20 loge aq phase H20 activity ka A AQO loge org phase activity E AY loge vapor phase fugacity coef K loge equilibrium K values e L AQ L ION loge aq phase molalities o Software Reserved Variab
148. SAINI eS i e e is eres A A DT a vers 246 OLI ESP User Guide Overview e 7 OLI Express UI e aa 249 OL Express Stream Det A in DEE da esses 251 OLDefined Hi a 251 OLI Express Stream sussa star nt OA A A A dE 252 Pre Existing TAM AAA ie eee 252 NEWS TM A a ai 252 OLI Express Chemistry Model ccccccssccccecsssessnececececessesseaeeeseceseseaaeeeeeessessesaaaeeeeecsseeseaaeaeeeeaaeaeeeeeens 252 OU Express Calculate iia A A A CRS A ea aS 253 O RT 253 Chapter 6 Process MOCEIING ccccsssccccecssesssneceeececessessaaeeeceeecesesaeaeeeeecesseseaaeseeeeecusesaeaeeeesensaeaeeeeeens 261 OVEN Wi leed orita 261 ESP Process DeSCrIption sas A dado 261 Process Build cia 262 Process Block CON VENt ION Sismo a drid 263 Process Stream Definition seriei iiaii iniii aiei aiii ka aaie i a AeA Eea ra Ea aea 265 Process Block Summary Descriptions cccoconocococcnonononononancnnononanonononnnnnonnnnnnnnnnnnnnnnnnnnn nn nn nnnnnnnnnnnnnn enn 270 Conventional Process BlOckKS cata td 274 MICUN E EE E E A AA EA A 275 El WESPIE U iti tcc ie a he eves ee Mantis as E SUAR Sa VS et eta ee 276 COMPOST 277 A A E 278 Heat Exchanger Units sata essi a a VLS gv datada a ED 279 Compressor O di ads 280 Multi Stage Process Blocks ccoconococconcnoconononnnncnnnnononononnnnonnnnononononnnnnnnnnnnnnrnnnnnnnnnnnnenonnnnnnnnnnnnnnnnnnnnnones 281 Distillation Stripper Unit A ado da den R a e did 281 Absorber Unit seat coactle qaatassi casa ora fas
149. SP ToolKit The Chemistry Model Definition may be edited to include Coprecipitation type reactions Edit To include Coprecipitation the Chemistry Model Definition file must be created and then edited using the Action Key and choosing the Sections facility From the list displayed the Coprecipitation option is chosen OLI ESP User Guide Chemistry Models e 189 followed by Continue on the succeeding screen The Chemistry Model is then displayed and can be edited by inserting the relevant information This consists of adding one new species and one new section Data Entry The co precipitant species is added to the SPECIES section of the Model Definition This species is added anywhere below the SPECIES keyword record and before the next section The section which will follow SPECIES is either SOLIDS if any solid species have been set for scaling tendencies only or EQUILIBRIUM The Coprecipitation section should be added just prior to the END record for the file The section is identified with a header record COPRECIPITATION inserted into the file The co precipitation equation is then entered on the succeeding line Generally the section is in the form COPRECIPITATION equilibrium equation END Multiple species and equations are supported Reaction Equation The Coprecipitation reaction can be described in the following equation host solid coprecipitating cation coprecipitant solid host cation where OLI ESP User G
150. TAGE2 FROM Temperature C Pressure atm pH Total mol hr H20 HCL FEIIIOH3 FECL3 NIOH2 OHION CAOHION CLION FEIII20H2ION FEIIICL2ION FEIIICL4ION FEIIICLION FEIIIION FEIIIOH2ION FEIIIOH4ION FEIIIOHION HION OLI ESP User Guide SEPARATE STAGE1 2 8120E 09 3 6626E 07 6 2883E 07 4 7034E 14 3 6181E 10 4 5022E 11 7 5164 6 5779E 09 3 5560E 05 7 3284E 09 2 3665E 05 3 4498E 03 4 4803E 05 5 3017E 13 2 9937E 03 8 2847E 03 MGION MGOHION NATION NICLION NIION NIOH3 ION NIOHION CAION Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction SOLId fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Ionic Strength 33420 6 0699E 10 4 7155 1 1710E 02 17981 1 7134E 21 6 2637E 08 26824 9633 2 9 3500E 03 3 5444E 07 7 6899E 02 67 697 96953 Process Applications e 411 STREAM FERRIC WASTE FROM TO FROM SEPARATE STAGE1 Temperature C 25 000 Pressure atm 1 0000 Temperature C 32 130 pH 13 871 Pressure atm 1 0000 Total mol hr 92 135 pH 0 0 wanna nnn mol hr Total mol hr 10778 j H20 88 931 mol hr OHION 1 6021 FEIIIOH3 10778 HION 3 8833E 14 NATION 1 6021 Total g hr 11 519 SS 2 222 gt Volume m3 hr 3 3876E 06 Total g hr 1666 2 Enthalpy cal hr 2 1669E 04 Volume m3 hr 1 6092E 03 Vapor fractio
151. The following sections describe each process in more detail OLI ESP User Guide Process Applications e 390 Reactor Block For this application the aqueous Reactor Block is used to simulate the hydrolysis of urea in an aqueous stream The Chemistry Model for this example is described in Electrolyte Chemistry Model With Reaction Kinetics on page 474 of this section Process Summary The process involves aqueous ammonia and carbon dioxide reacting to form urea and water in an isothermal aqueous reactor The chemical kinetics of the reaction are described by the Arrhenius Equation Process Build Initially an aqueous reactor type is selected and the block is named e g UREA HYDROLYSIS The inlet stream to the reactor is then identified e g FEED and its composition specified The feed properties are Temperature 25 C Pressure 1 atm OLI ESP User Guide Process Applications e 391 Total Flow H20 CO2 NH3 UREA The exit stream from the reactor is then named e g PRODUCT Parameters 100 mol hr 1 0 0 1 0 35 1 0 x 10 The reactor operating conditions are specified using the Action Key and selecting the Parameters facility An isothermal reactor is selected and the operating conditions are defined as follows OLI ESP User Guide Process Applications e 392 Parameter Reactor Type Reactor Residence Time Number of stages Temperature Data Plug Flow 100 hrs 10 25 Deg C This compl
152. The new code to be defined can then be specified on the succeeding screen On pressing the Enter Key a new screen is displayed which must be edited to include the required information Accessing By Symbol If preferred the user can define a new material or ion code using the species symbol rather than code number On selecting the appropriate Literature Chapter section to be accessed the user should use the Action Key and select the Search facility From the resulting menu displayed the user should select the By Symbol option The new species symbol can then be entered This symbol can either be a chemical formula or a species name and must be suffixed with either the species valence or ionic charge state respectively Valence For material codes the species valence state is represented with an integer value prefixed with either a positive or negative symbol enclosed in brackets i e A 2 The species symbol does not have to be suffixed with the valence state for species exhibiting zero valence OLI ESP User Guide Databook e 140 lonic Charge For lon Codes For ionic species the charge is represented by suffixing the species symbol with either positive or negative signs The number of signs used represents the ionic charge i e A On confirming the new species entry a new file is displayed which must be edited to include the required information Data Entry In order to edit the displayed screen the Act
153. Y Pressure Profile Column Estimates Spec Controls Exchanger Duties Tray Efficiencies Tray Hold up Volumes y DEFINITION OF PROCESS UNIT COMPLETE l Action Key SELECT CONFIG FACILITY Feed Streams Product Streams Reboiler Condenser Pumparounds o FINISH B OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 589 Reference 1 Billet R Schulte s M Trans IchemE 77 498 504 1999 2 Moniuk W Hungarian Journal of Industrial Chemistry Vol 17 93 105 1989 3 Akita K and Yoshida F Ind Eng Chem Process Des Develop Vol 12 No 1 1973 4 Scheffe and Weilandind Eng Chem Res 1987 26 228 236 5 Chilton T H and Colburn A P Ind Engng Chem 1934 26 1183 6 Mathur S Tondon P K and Saxena S C Molecular Physics 1967 12 569 7 Taylor R Krishna R Multicomponent mass transfer 1993 Wiley New York 8 Mafe R Pellicer J and Aguilelia V M Journal of Computational Physics 75 1 14 1988 OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 590 OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 591 Chapter 17 Multistage Condenser Types Overview There are 8 condenser types from which the user may select when defining a condenser for an ESP multistage column These types are Partial Condenser default Total Condenser at the bubble point with fixed distillate rate Total Condenser at the bubble point with fixed r
154. a Biotreatment Process Block which models all heterotrophic and autotrophic reactions including nitrification and denitrification for an activated sludge bioreactor CSTR Clarifier a Biotreatment Process Block which determines the flow separation among effluent wastage and recycle streams in a biotreatment process Compressor a Conventional Process Block for carrying out an isentropic or polytropic pressure change on a product stream comprised of one or more feed streams Controller an ESP Control Block which allows a specification on a stream to be met by varying a block parameter on an upstream unit Crystallizer an Environmental Process Block which determines the block operating conditions necessary to achieve a specified solids concentration Dehydrator an Environmental Process Block which predicts the removal of water from a vapor or nonaqueous liquid stream using a CaCl2 packed bed Electrodialysis an Environmental Process Block which predicts the distribution separation of salts from a single feed when an electrical current is applied with the result that both dilute and concentrated product streams are created OLI ESP User Guide Process Modeling e 270 Electrolyzer is a chlorine sodium chloride electrolyzer cell Commonly referred to as a Chlor Alalkali cell A current is applied to separate chlorine from a sodium chloride brine Extractor a Multi stage or Environmental Process Block which allows organic species
155. aOH NAOH Phase The user should create an Electrolyte Chemistry Model which considers the Solids phase The Chemistry Model Definition can then be created Solids On creating the Chemistry Model Definition the user should selectively omit particular hydrates from the model This is achieved via the Action Key and selecting the Solids facility The species are chosen using the Arrow Keys and the character N key OLI ESP User Guide Process Applications e 498 The species to be omitted are CACL2 2H20 MGCL2 2H20 MGCL2 4H20 NICL2 2H20 NICL2 4H20 Model Solver Generation On completing the solids deletion the Model Solver files can be generated The format of the Electrolyte Chemistry Model Definition is shown following this section A xxx TNPUT kkkxk INPUT H20IN NICL2IN CACL2IN MGCL2 IN FECL3IN HCLIN NAOHIN FEIIIOH3IN NIOH2 IN CACL2 1H201N CACL2 4H20IN CACL2 6H20IN CAOH2 IN FECL3 2 5H20IN FECL3 2H201N OLI ESP User Guide Process Applications e 499 FECL3 6H201N MGCL2 6H20IN MGOH2IN NACLIN NAOH 1H20IN NICL2 6H20IN CAOHCLIN MGCLOHIN SPECIES 1 SPECIES H2OVAP HCLVAP H20 FECL3AQ FEIIIOH3AQ HCLAQ NIOH2AQ CAION CAOHION CLION FEIII20H2ION FEIIICL2ION FEIIICL4ION FEIIICLION FEIIIION OLI ESP User Guide Process Applications e 500 FEIIIOH2ION FEIIIOH4ION FEIIIOHION HION MGION
156. acid or base chemical used for the reconciliation is also displayed in the Calc Summary Report Also the home screen will contain this report following calculation WaterAnalyzer Scratchpad The WaterAnalyzer ScratchPad facility allows the user to perform simple equilibrium calculations on a water sample The sample reconciled composition should be used as a basis for these calculations Method In order to use the ScratchPad facility the first screen of the WaterAnalyzer should be displayed This screen identifies the water samples specified within the WaterAnalyzer by name and date and also confirms if the sample compositions have been reconciled for electroneutrality and pH Initially the sample of interest should be highlighted using the Arrow Keys The Action Key should then be used and the ScratchPad facility chosen OLI ESP User Guide ToolKit e 241 A menu is displayed showing the eight types of equilibrium calculations which can be performed Guidelines It is advisable to perform a standard reconciliation of the water sample prior to performing an adiabatic calculation This allows the user to determine the total enthalpy of the sample should allow the user to set a reasonable target enthalpy Bubble Point This facility allows the user to determine either the bubble point temperature for a particular sample pressure or predict the sample pressure for a sample bubble point temperature of interest The user simply must defin
157. actor Incinerator Manipulate Mix Neutralizer Precipitator Reactor Split Stripper Parameters Exchanger N Duty Side Draw Liquid and Vapor Flows Pumparound N Flow and Temperature Volume Temperature Duty Pressure SRT Dissolved 02 Recycle Ratio Wastage Flow Clarifier Area Bioreaction Constants Wastage Flow Recycle Flow Total Suspended Solids Target Specification Value Solids Specification Value Temperatures Pressures Component Fractions Discharge T Duty Pressure Utility Outlet T Utility Pressure Exchanger N Duty Side Draw Liquid and Vapor Flows Pumparound N Flow and Temperature Liquid and Vapor Holdup Volume Temperature Pressure Duty Total Flow Factor Species N Factor Pressure Spec 1 Spec 2 pH Pressure Temperature Composition Spec Value Temperature Duty Pressure Holdup Volumes on Non Aq Reactor Split Fraction N Exchanger N Duty Side Draw Liquid and Vapor Flows Pumparound N Flow and Temperature The starting value of the sensitivity parameter the ending value and the size of the step are named for each sensitivity parameter There are no defaults OLI ESP User Guide Process Modeling e 316 Unit Parameters There are no unit parameters for this unit Guidelines 1 Bioreactors to use a bioreaction constant as a sensitivity parameter the constant must first be defined as input for the bioreactor Only those constants defined for a particular bioreactor can be named in this
158. ain Ve 0 999998 0 98848 0 98848 The definition of pH on the molality basis is pH Log a Log Yy m log 0 98848 0 0001 4 005 4 005 So you can see that the pH of the solution is the same regardless of the basis Calculating the pH on the MSE H Basis The simulation is very similar to previous simulation Here are the results pH 4 005 OLI ESP User Guide pH and MSE e 550 W 0 988501 activity coefficient for the hydrogen ion Bromley Basis XH 1 8 x 10 mole fraction of hydrogen ion Xu20 0 999998 mole fraction of water true basis 00 X 00 Since the definition of pH is the following pH log 55 509Xp V7 We now enter this value in for pH and obtain pH Log 55 509 0 98848 1 8x10 4 005 4 005 Calculating pH in the hydronium ion basis In the hydronium ion basis there is no hydrogen ion This makes a direct conversion difficult Some additional conversions are required We are using the same compositions as before The solution results are Ngo 1 8 x 10 Xio E 0 999996 Mage T E 0 988515 Waser E 1 0000 pH 4 005 Our major concern here is that we need to have an effective concentration of the hydrogen ion which does not exist in this framework We know that the following definition is true 1 These activity coefficients are on the MSE basis OLI ESP User Guide pH and MSE e 551 H30 H H20 Since the activities on both sides must
159. allow for process recycle and system dead time if required OLI ESP User Guide Dynamic Modeling e 520 Interactive Capability During a simulation DynaChem offers an interactive capability which allows the user to monitor and modify a wide variety of process parameters under transient conditions The parameters which can be monitored include stream flows tank liquid levels valve positions component species concentration variations and control loop system responses This capability also allows the user to modify process parameters such as valve stem positions and controller settings during the simulation This facility is very flexible and allows for example the user to determine plant performance during upset conditions or optimize process controller settings Unit Specification There are three types of Units available in DynaChem for defining operating conditions Each Unit type is recognized with a software keyword e ENTRY inflows to a process e TANK process tank e g CSTR e PIPE constant volume systems e g Pipes PFR When defining any of the above Units the item must initially be identified with the keyword UNIT with an identification number followed by the keyword ENTRY TANK or PIPE i e UNIT 3 TANK Entry Unit This type of Unit provides a means for introducing mass energy into the process by continuous flow intermittent flow or scheduled flow The mass energy flow may be defined directly in the simulation
160. alue 9 0 Setpoint value ID type PH Setpoint unit ID number 12 Controller gain ri Integral time x Derivative time x Dead time z The following controller settings should be specified to become operational after 0 51 hrs Time hrs Value Keyword Controller gain 0 51 0 43 KC Integral time 0 51 4 09 minutes TAUI Derivative time 0 51 1 0225 minutes TAUD Dead time 0 51 0 03 hours DEAD Node Order Calculation The node order for calculations is then specified For this example the feeds to the Stage 1 neutralization tank are to be calculated followed by the unit exit stream The Stage 2 acid dosing node is then evaluated followed by the tank exit stream Referring to Error Reference source not found the calculation node order is defined as 1 2 4 3 5 Print Specifications The frequency with which results are stored in the output and summary files are then specified as OLI ESP User Guide Process Applications e 465 Output Print Frequency 50 Time Steps Summary Print Frequency 25 Time Steps The output is required to a terminal and an interactive simulation capability is also needed Log Nodes This specifications is not required for this example and the user should continue to the next display This completes the Case Input definition and the user is returned to the case input option menu The defined input file can be displayed by selecting option 11 and Error Reference source not found included at the end of this chapte
161. and Oil and Grease content and water hardness Method On selecting the Qualities sample data type and pressing the Enter Key the Action Key should be used and the Template facility chosen from the succeeding screen A list of the sample qualities that can be defined is displayed from which a selection can be made The qualities include OLI ESP User Guide ToolKit e 232 Quality Keyword BOD5 BODU COD TOC TOX TSS TDS FEC OIL MBAS HARD ALK MET MINA COND Quality Description 5 Day biochemical oxygen demand Ultimate biochemical oxygen demand Chemical oxygen demand Total organic carbon Total organic halogen Total suspended solids Total dissolved solids Fecal coliforms Oil and Grease MBAS surfactants Hardness expressed as CaCO3 concentration Total alkalinity expressed as CaCO3 concentration Metals digestion Free mineral acidity Electrical conductivity New quality Specific qualities are selected by highlighting the item of interest by using the Arrow Keys and pressing the lt Space Bar gt OLI ESP User Guide ToolKit e 233 Data Entry On selecting the sample qualities to be considered and pressing the Enter Key the user can define the respective quality concentrations These values currently must be expressed in items of mg l of sample New Quality This option allows the user to define sample qualities not contained in the WaterAnalyzer Sample Conditions This section allows the use
162. anipulate block The use of a recycle stream is illustrated in Another Advanced Tour of ESP Process This tour recycles a stream produced in an earlier tour In A Tour of ESP Biotreatment the user is introduced to steady state modeling involving a bioreactor OLI ESP User Guide Getting Started e 37 A Tour of the OLI Databook The Tour Starts Here e Start ESP by clicking on the OLI ESP icon or by using Start gt Programs gt OLI Systems gt ESP 9 0 gt ESP 9 0 e You will now see the initial window of ESP Selecting Which Program You should see that ESP Process if you licensed ESP or OLI Toolkit if you only licensed the OLI Engine is highlighted with the cursor bar Use the down arrow key to select OLI Databook Press lt Enter gt to select this program The up and down lt Arrow Keys gt should be used whenever you would like to move the cursor bar to another line You may also double click the item using your mouse e You will now see the initial window of the OLI Databook Opening Which Databook The first database that is installed will be highlighted This will vary depending on which options were licensed with the software Use the arrow keys to highlight the PUBLIC AQUEOUS Databank and then press lt Enter gt to continue e You will now be given a choice of several different Chapters Open OLI Databook to the SPECIES Chapter which is currently highlighted by pressing lt Enter gt Searching for a Spec
163. apor distillate and liquid reflux flow estimates to be specified The estimates for top and bottom stage temperature as well as the vapor distillate rate and liquid reflux flowrates must all be specified by the user The Esc Key is used to change displays Spec Controls This function is optional and allows the user to manipulate parameters e g heat exchanger duty to meet specifications in the column operation For example vapor and or liquid composition specifications stage operating temperature and vapor and or liquid stream flowrate specifications can all be achieved Exchanger Duties This option allows column and pumparound heat exchanger duties to be specified For columns using a condenser and or reboiler the user must define duties for the respective units Negative heat duties imply heat removal The End Key returns the user to the process block display Tray Efficiencies This function is optional and allows the user to specify Murphree efficiencies for the column stages If no data is entered the stage efficiency is assumed to be 1 0 The End Key returns the user to the process block display This function is not available for mass transfer limited columns Component Efficiencies This function is optional and allows the user to specify Murphree efficiencies for individual components in each column stage If no data is entered the efficiency for individual component is assumed to be 1 0 The End Key returns the user to the process
164. aqueous electrolyte thermodynamic model The simulation processes of denitrification NO3 to N2 and nitrification NH3 to NO3 are accurately modeled Aerobic anoxic and anaerobic bioreactions are all considered The rigorous and accurate biotreatment simulation allows study of pH control estimation of optimum 02 flow study of stripping effects of the air determination of optimum blending of inlets to prevent washout and determination of clarifier sizing Currently OLI models suspended growth processes only i e completely mixed homogeneous solution based reactions The substrate microorganisms and other constituents are assumed to be suspended within the liquid therefore the aqueous composition is used to determine the reaction rates and reaction extent Future releases of ESP Process are expected to provide for modeling attached growth processes where the microorganisms are attached to an inert medium OLI ESP User Guide Chemistry Models e 195 Model Inflows After the Chemistry Model is named for the process which will include a biotreatment block the inflow species can be defined by using the Action Key and selecting the BioEntry facility The BioEntry facility is the recommended way to define a Chemistry Model with bioreactions The facility prompts for the types of bioreactions which will be considered in the model the substrates and the biological microorganisms involved The BioEntry facility then determines whi
165. ard reaction kinetics to hydrolyze ammonia The overall reaction is NH ca H O NH OH 3 aq We know the forward rate constant and hence the forward reaction rate but we wish to constrain the forward and reverse reaction rates to the thermodynamic equilibrium constant stored in the OLI Databases To do this we create a standard model file and add the following section KINETICS REAC1 NH3AQ H20 NH4ION OHION RATE1 STD AF 3 0 BF 0 KR KF KEQ ER1 1 0 ER2 1 0 EP1 1 0 EP2 1 0 This section is added to the end of the model file MOD but before the END statement A special note The standard equilibrium equation in the EQUILIBRIUM section must remain so we can obtain the equilibrium constant In non constrained reaction kinetics we would be forced to remove the default equilibrium equation The standard reaction rate syntax applies here with the addition of a new statement KR KF KEQ This forces the reverse rate constant to be constrained by the equilibrium constant KEQ In this example the forward rate constant is being defined via the Arrehnius equation Bp kp Ape Jar OLI ESP User Guide Using Constrained Reaction Kinetics e 560 Example 2 Non Standard Reaction Kinetics In this example we are using non standard reaction kinetics to hydrolyze ammonia The overall reaction is NH ca H 0 NH 0H 3 aq We know the forward rate constant and hence the forward reaction rate but we wish to constrain the forward a
166. are Packages The OLI Engine is available in each of these packages OLI ESP User Guide ToolKit e 223 Environmental Simulation Program or ESP which features ESP Process a component to simulate environmental and conventional processes and also provides via ProChem DynaChem for dynamic process simulation Corrosion Simulation Program or CSP which features CSP Corrosion a component to predict the corrosive properties of solutions via stability diagrams Scope Of OLI Toolkit The OLI Toolkit facility allows the user to simulate single stream systems as well as to prepare simulation feed streams which need to be specified on an ionic rather than a molecular basis The ToolKit is organized into three main areas e WaterAnalyzer e OLI Express e ProChem WaterAnalyzer The WaterAnalyzer is a facility which allows the user to specify aqueous streams for which only ionic species concentrations are known Such a specification is usually the result of a laboratory analysis of a water sample Such samples are taken from groundwater wastewaters etc With the WaterAnalyzer such an aqueous stream can be adjusted for inconsistencies and eventually converted to a molecular stream 10 The WaterAnalyzer is largely replaced by the OL Studio Lab Analysis feature It is recommended that the Lab Analysis feature be used instead of the WaterAnalyzer OLI ESP User Guide ToolKit e 224 The molecular stream composition which is developed by
167. are ready to continue press lt Enter gt again to go back to the View menu We have now completed our excursion into calcium sulfite data OLI ESP User Guide Getting Started e 39 Viewing the Data on the Vapor Pressure of CO2 e To continue the tour we now use lt Esc gt repetitively to work back to the page of OLI Databook Opening Chapter to Which Entry where we describe the species of interest e The cursor will now be on the field which allows us to Enter a species name Please Enter CO2 all caps being sure that the entry is followed by all blank characters At this point press lt Enter gt so that the data for CO2 can be made available e The next step is to highlight the Vapor Phase information Once this is done pressing lt Enter gt will give us access to this information e To access more information about the vapor pressure highlight the line that begins with VP This line contains the curve fit coefficients for vapor pressure Using Action Key we can make an excursion to the Action Bar The View facility will be highlighted press lt Enter gt to display the alternatives offered on the corresponding pull down menu e Since the Reference option of the pull down menu is already highlighted press lt Enter gt to look at the reference Press lt Enter gt then lt Esc gt to return to the Action Bar Using the right arrow key move to the Evaluate facility and press lt Enter gt The Evaluate Action will prompt fo
168. arn how to formulate problems Location of Examples My Documents My OLI Cases ESP 9 1 Samples OLI ESP User Guide Getting Started e 34 How To Begin Change to the working directory which you have selected and type the command for your system e g ESP or CSP The initial OLI screen will display the choice of OLI components available to you We recommend that you use the tutorials available in the next chapter to become more familiar with the software components Conventions to Remember Throughout this manual including immediately below we will refer to specific keys and how to access an Action Bar including individual items on this bar For Windows 95 and NT users the mouse can be used as noted just below Throughout OLI software there are several Keys available to aid the user in working The keystroke to access each Key varies with the platform on which the user is running the software The keystrokes are listed on the bottom of the screen The available Keys are Help Key Help is available through the Help Key Position the cursor to the field in question and press the Help Key Help pertinent to that field should be available The position of the cursor bar always determines the first line of help Pressing the Help Key again enters Extended Help Under Microsoft Windows the user will probably prefer to simply double click the left mouse button on this Action Bar field Enter Key After entering field information press the Enter
169. around heat exchanger duties to be specified For columns using a condenser and or reboiler the user must define duties for the respective units Negative heat duties imply heat removal The End Key returns the user to the process block display OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 578 Tray Efficiencies This function is optional and allows the user to specify Murphree efficiencies for the column stages If no data is entered the stage efficiency is assumed to be 1 0 The End Key returns the user to the process block display This function is not available for mass transfer limited columns Component Efficiencies This function is optional and allows the user to specify Murphree efficiencies for individual components in each column stage If no data is entered the efficiency for individual component is assumed to be 1 0 The End Key returns the user to the process block display This function is not available for mass transfer limited columns Convergence Parameters This function is optional and allows the user to specify the Maximum number of iteration and convergence tolerance and if initialize column each time in recycle loops If no data is entered the Maximum number of iteration is assumed to be 35 the convergence tolerance is assumed to 5 0E 7 and column has no initialization each time in recycle loops The End Key returns the user to the process block display Tray Hold Up Time This function is required for column
170. as 101 Experimental Chapter Data Review ii ta ida atada 101 Interactions Chapter Data Review sonaria heoa a a a ai riina E 103 Other Databook Chapters re nnn a a ea e aaea a aa aa Ta aaa a aa Eaa e aa aiana 104 Data Reports assadas aiei Aiii A A A E A EAE EE EA i 105 OLI ESP User Guide Overview e 4 Additional ECT ii A a laa ale 106 OPIO Si NA A Ae eee ees 106 New TM A aa 107 MDO EXPO T st a es UR RN a e PAR SET ADS PS Rd ai 107 CONTON ORRR CR RO Oo PRN A A DRAGO PGE eaten O RUE OPERAR CORE RR RO DE 116 Re Index DatabanKk ssa anaga di ua LT a aaa 116 Delete Datats ic A a A E E A E 116 COPY Data sat da A A A A AAA A A A 117 Password Controls ad 117 E E A A A EE PRE RE ME RUPERT Ed E PR RR raat 118 MO densa A A A dE Ea O 118 li o PO sevens poe PRE REC RE PRN AEE END a ER DOAR ede 118 RECOFAS E aEA Sanson ama Eni anadis 119 Making a Private Databank cccccccccccecssesssseeeeececeeseeaeeeeeeeseseeaeeeeeesseseeaeaeeeeeeeseseaaeseeeeseneeseeeeeusensaes 121 Species Chapter ads Sesapi a Ena OSS Sd teed E ees 122 Synonyms Chapter sica as 129 Experimental Chapter tai a ade dano da ele a 130 Interactions Chapter EE E ESGOTA Dl AN INR EI PET A 133 Literature Chia Pte tice es essere e oo 135 References a e aa 135 EQUAL Suicida 136 Chapter 4 Chemistry Models iia o 145 OVA e e e EL 145 Location of The Chemistry Model FunctiON cccccononocooncnnnnnnnonanononcnnnnnonannnnnnnnnnonnnnnnnnnnnnnnnnnnnnonnnnnns 145 Chemistry Model O
171. ase vapor phase and solid phase are to be included but the user can also specify an organic liquid Inclusion of the oxidation reduction phenomena can also be added The user may also specify that a Non Electrolyte Model is to be created in addition to the Electrolyte Model OLI ESP User Guide Chemistry Models e 158 Electrolyte Model An Electrolyte Model is an aqueous based system in which the aqueous phase as well as other possible phases may exist in equilibrium with each other Non Electrolyte Model A Non Electrolyte Model is used to describe a reactive system which does not contain an aqueous ionic phase Rather it involves physical equilibrium between a non aqueous liquid and a vapor phase or two non aqueous liquids Either liquid and or vapor equilibrium kinetics reactions can be specified if required Reference beginning on for further details This type of model should be used when a process contains non aqueous reactive unit operations At present OLI always generates an Electrolyte Model for all process units However a Non electrolyte model must be additionally created for the incinerator unit and can be created for the reactor stripper absorber and solvent extractor blocks if required Once the user has defined the model type and phases to be considered the Model Definition file can be created Chemistry Model Definition From the user defined species inflows phase and model requirements the software creates a
172. astage stream may also be added or removed from the layout in the same manner Guidelines 1 When using this process block the user must insure that the bioreactions have been specified in the Chemistry Model for the system Reference Chemistry Models in the OLI Manual for further details OLI ESP User Guide Process Modeling e 307 2 When additional streams are to be added the user must first insure the minimum stream configuration for the unit is specified prior to using the Config facility 3 The recycle ratio controls whether the clarifier and recycle will be included in displays of the bioreactor layout When a recycle ratio is not entered the clarifier and recycle stream are removed from the display 4 The O mass transfer coefficient is now always used to specify oxygen use When specifying dissolved O the air flow for the bioreactor will be calculated 5 The bioreaction rate constants in the Chemistry Model and in the block can be varied in a parametric study in order to tune individual reactors The key parameters which can be varied include the RATE YIELD KSUB or KNH4 and DECAY Future releases of ESP will have facilities which will partially automate and simplify this tuning 6 The minimum SRTs which are calculated and displayed in the Process Block Report can be used to determine if a bioreaction is occurring 7 The aerobic anaerobic and anoxic fractions of the heterotrophic reaction are calculated These results ma
173. atabook and allows the user to produce quick summary reports for specific species information Three types of reports are available Quicklist Quicklist is a report writer designed for display of one or more items for one or more species Quicklist prompts first for items and then species Species may be specified as a wildcard name formula or as a list Display options include screen disk and printer SQL Structured Query Language Not yet available Formatted Reports Not yet available View In ESP Databook whenever there is related data about the data being displayed View has options which document the literature source experimental data sets and quality of a data item The facility provides eight options Reference This option allows access to complete literature references for a data item References are identified with a short reference code The format of the code is to show the year of publication and the author s surname of reference Data The actual data values experimental or tabulated for a specific data set can be accessed in the Experimental Chapter of OLI Databook Data can be shown graphically using the Plot facility The temperature range of the coefficients is noted on plot View Options Data Quality Two quality parameters are available for data items e Data History identifies the source of the data item and is normally identified with one of the following three character identifiers OLI ESP U
174. ate a two stage effluent pH control process The simulation is used to determine controller settings for the pH controllers modulating the dosing reagent flows for given process disturbances Process Summary The neutralization process is previously described in Neutralizer Block on page 396 of this section Generally a waste effluent is to be dosed with 37 w w sulfuric acid using a two stage process The first stage controls the effluent pH at 11 0 and the second stage further reduces the effluent pH to a value of 9 0 The effluent flow to the process is normally 100m hr but it can vary by 10 A pH control scheme is therefore required to handle these disturbances and maintain the final effluent pH within the range of 9 0 0 5 The steady state process described in Neutralizer Block on page 396 is used to determine the molecular species distributions of the various streams and the approximate acid dosing requirements to meet the required pH control points The results from this steady state analysis are used to define the dynamic simulation starting conditions OLI ESP User Guide Process Applications e 454 Process Control Scheme Prior to using DynaChem it is advisable to produce a schematic diagram of the control scheme to be defined For this example it is proposed to use feedback P I D on both neutralization stages Error Reference source not found on page Error Bookmark not defined shows the schematic control scheme ESP Toolk
175. atic calculation This allows the user to determine the total enthalpy of the stream and should allow the user to set a reasonable target enthalpy Inflows This facility allows the Chemistry Model to be extended at stream definition to include additional or alternative chemical components Normalize This facility allows stream composition and flow to be normalized in two ways by Component Keeping the ratio of the components constant adjust the component fractions to sum to 1 0 Total Flow Given the compositions sum them and arrive at the total flow of the stream Setphase Eight special conditions can be named for a stream They include No special condition AQ Lig amp Solid Only Vapor Only No Vapor No Organic Organic Liq Only Organic amp Vapor Solid Only OLI ESP User Guide Process Modeling e 268 Guidelines Care should be taken when setting any special conditions on a stream since the Model Solver will assume these conditions to be true even if they are not OLI ESP User Guide Process Modeling e 269 Process Block Summary Descriptions The current blocks available in ESP Process are Absorber a Multi stage or Environmental Process Block which allows species in a vapor feed to be absorbed by a countercurrent liquid stream Conventional column capabilities are included such as multiple feeds condenser reboiler side streams pumparounds specification control and stage efficiencies Bioreactor
176. ation we will rebuild the example process NEUTRAL1 using a pH control loop rather than the neutralizer block We frequently use a control loop for pH in cases where the set point of the controller is near the equivalence point of the solution an area in which mathematical solutions are difficult to obtain We will be re using portions of the NEUTRAL1 process described in the ESP Process Tour There are several aspects to keep in mind first a chemistry model already exists for this process NEUTRAL1 so you do not need to re generate the chemistry second do not enter any information for the neutralizer since we are replacing that unit The revised process diagram can be seen in Figure 2 3 SOr use the name you supplied OLI ESP User Guide Getting Started e 53 Figure 2 3 Neutralization Process with Manipulate Mix Block and pH Controller pH Control CAUSTIC REAGENT lt CAUSTIC MANIPULATE ADJUSTED CAUSTIC SEPD VAPOR BASE WASTE MIXED WASTE SEPD LIQUID MIX1 p SEPARATE1 Neen ACID WASTE MIX SEPD SOLID OLI ESP User Guide 9 0 ni NEUTRALIZED LIQ Getting Started e 54 Formulating the Process e Startthe OLI Software e Select ESP Process e Select New Process and use the name NEUTRAL2 Repeat the steps found under Preparing to Build the Process in the ESP Process Tour up to but not including the Describing the Neutralizer Block usin
177. ault multiplication factor allows for this relationship Energy output name This is the block that is to receive the energy The block must be an adiabatic block OLI ESP User Guide Process Modeling e 317 Crystallization Process Blocks This section contains detailed specification requirements for crystallization process blocks available in ESP Generally these operations are crystallization and solids handling processes and the units available in ESP include XCrystallizer Filter Settler MSMPRCrystal The specific unit is chosen from a display of all available units by using the Arrow Keys and Enter Key Additional specification facilities are available using the Action Key and are detailed for each individual unit XCrystallizer Unit 1 M This is a crystallization process unit which models the mass and energy balance of a simple crystallizer The crystallizer may be a cooling type evaporation and vacuum type a dilution and reactive type or a combined type One feed stream is required and a feed addition stream is optional The vapor outlet stream is also optional The liquid outlet stream is s slurry containing both liquid and solid Three types of simple crystallizers are available Cooling Type Used to model crystallizers that form solid as a result of indirect cooling of the feed stream i e external removal of energy to cool the stream resulting in precipitation Generally specification of a temperature or a duty wi
178. ay be used for many simulations in ESP We can also call this Chemistry Model NEUTRAL1 There is no requirement that this be the same as the name of the process itself Now press lt Enter gt and the single chemical H20 will appear at the top of an otherwise empty list of inflows e We will now be asked to select the thermodynamic framework For this example we can use the default Aqueous Framework Press the lt Enter gt key e We will now be asked to select a databank We will use the default public database Press the lt Enter gt key e The next step is to enter the names of the other chemicals in your system Enter the names NH3 CO2 SO2 HCL H2504 and NAOH Enter each on a separate line Simply press lt Enter gt or use the down arrow after entering each name If ESP does not recognize a name a warning message will appear at the bottom of the screen If the ESP name for a chemical is different than the name entered ESP will display a message and change that name When all names have been entered simply press lt Enter gt on the next blank field to save your edit e You will now be prompted for the phases to consider in the simulation Phases are selected by highlighting the relevant phase and then pressing the lt Space Bar gt as indicated on the screen For this example we ask that you select the default which is the Vapor and Solid Phases in addition to the aqueous You make this choice by pressing lt Enter gt You will
179. be a product stream from another Process Block Also the product stream exiting the unit must be named Additionally the reactor operating parameters must be specified Unit Parameters The reactor operating conditions are specified using the Action Key and selecting the Parameters facility CSTR or plug flow reactors can be modeled Plug flow reactors are modeled by dividing the reactor into stages and then treating each stage as a CSTR The reactor can be modeled adiabatically or isothermally One of these options must be selected by the user If an isothermal reaction is specified the reactor operating temperature must also be defined When using an Aqueous Reactor either the reaction duration needs to be specified the associated rate information is given in the Chemistry Model or conversion fractions of key reactants must be given Reaction duration is achieved by specifying the time increment of reaction and the number of increments to be considered Key Reactants are specified by naming the reactant the fraction of the reactant which is converted and the reaction equation The vapor liquid equilibrium can be constrained by specifying a mass transfer coefficient for the vapor and liquid phases along with an interfacial area These coefficients are overall coefficients and apply to all components If it is desired to have individual coefficients that depend on temperature and flow rates a user added subroutine USERM can be added to calc
180. be asked to confirm that a Model Definition should be created Answer affirmatively by pressing lt Enter gt on the Continue field Once you have already created a Model Definition you will find it quicker to bypass this step e ESP will automatically create a Chemistry Model Definition file which will contain the full speciation in all phases implied by your chemicals as well as all equilibria between phases and within the aqueous phase When it is completed you will be prompted to press any key to continue Press any key to continue e After the Chemistry Model Definition has been created you have an opportunity to review the Chemistry Model Definition File Simply press the Action Key and highlight the File facility on the Action Bar and press lt Enter gt To see this file you simply select View and press lt Enter gt Now by pressing the Page Down Key repetitively you can browse this file After reviewing this file you can press lt Esc gt and then lt Enter gt to continue OLI ESP User Guide Getting Started e 46 e At this point you will be asked to create the rest of the files needed for the Model Solver You should select Continue by pressing lt Enter gt This step which serves to create a customized equation file and a customized thermodynamic data file specific to your chemistry takes no more than a very few minutes to complete in most cases When the Generate step is complete you will be prompted to Press any key to continue
181. be equal dH30 dH dH20 We also know that to convert the mole fraction basis to the molality basis we can use this conversion a 1000 Gay Any M H20 Where Mp0 is the molecular weight of water approximately equal to 18 1054 g mole Thus the activity of they hydrogen ion on a molality basis is x m _ apo 1000 H 7 x Gino M p20 So pH becomes pH log a to it togf 1000 l 4120 H20 OLI ESP User Guide pH and MSE e 552 Where aior Vaso X sor 0 988515 1 8x10 1 77933x10 And Ajo YmoX p20 1 000 0 999996 0 999996 Thus pH becomes 1 77933x10 H log a lo d Ela e 0 999996 tox ss 505 4 005 OLI ESP User Guide pH and MSE e 553 Chapter 13 Converting Reported Equilibrium Constants Overview A change in the concentration basis has been introduced in ESP version 7 0 and OLI Analyzers 2 0 This change in basis from molal moles Kg H20 to mole fraction was primarily done to support the Mixed Solvent Electrolyte MSE thermodynamic package The change in basis was also applied to the Aqueous Electrolyte AQ model Frequently a user needs to compare an equilibrium constant reported by the OLI software with literature values Frequently the literature reports equilibrium constants on the molal basis and not the mole fraction basis Fortunately there is an easy conversion Conversion equation The conversion equation is very simple Let s define two equilibriu
182. ber value which corresponds to the chapter from which the data is exported See Import description for full listing When exporting data to an ASCII Transfer file the software automatically provides the appropriate file extension code Method For Export To export data the user must initially select the relevant databank and chapter from which the data is to be exported The Action Key is then used and the Import Export option chosen followed by the Export title on the succeeding screen Note When exporting data from either the Experimental or Literature Chapters the relevant chapter section i e Vapor Pressure References must be specified prior to using the Action Key OLI ESP User Guide Databook e 115 Control This facility allows the user to perform specific actions on a private databank which include re indexing the databank assigning password protection to the databank and copying or deleting species information A schematic of the procedure is on the following page Method To use the Control facility the user must initially select the relevant private databank to be accessed followed by the specific Databook chapter The Action Key is then used and the Control facility chosen An index of facilities available are displayed and the appropriate function chosen using the Arrow Keys and Enter Key The functions include Re index Data Delete Data Copy Data Password Control Re Index Databank This option is availa
183. ble to enable the user to update the databank species index after performing various functions The databank should be re indexed after either importing to Reference pg or deleting species data from the databank This procedure is performed by selecting the appropriate heading from the menu and pressing the Enter Key The databank is automatically re indexed Delete Data The Delete Data option is available for the user to delete specific information from the relevant Databook chapter OLI ESP User Guide Databook e 116 For example when working in the Species Chapter the user can delete all data for a particular species or a particular type phase of data i e General information Aqueous Vapor Solid phase To delete data the user must specify the data to be deleted from the accessed Databook chapter by identifying the species to be deleted either by name formula periodic table etc The Search facilities are described in on page Once the species to be deleted has been identified a message is displayed asking the user to confirm the deletion request The user can either cancel or proceed with the data deletion by selecting the appropriate response and pressing the Enter Key Copy Data This option is currently not available in OLI Databook If the user wished to copy species data either to disk or another directory or databank the Import Export facility must be used After exporting the file the file must be manually edite
184. block display This function is not available for mass transfer limited columns Convergence Parameters This function is optional and allows the user to specify the Maximum number of iteration and convergence tolerance and if initialize column each time in recycle loops If no data is entered the Maximum number of iteration is assumed to be 35 the convergence OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 585 tolerance is assumed to 5 0E 7 and column has no initialization each time in recycle loops The End Key returns the user to the process block display Tray Hold Up Time This function is required for columns whose chemistry contains rate limited reactions This facility allows the user to specify both liquid and vapor hold up volumes for specific column stages The End Key changes the display and returns the user to the process block display Condenser Type This function is optional and allows the user to specify the type of condenser If no data is entered the condenser is assumed to be partial condenser The End Key returns the user to the process block display Column Configuration Additional column parameters can be defined via the Action Key and selecting the Config facility Five options are available Feed Streams This function is optional and allows the user to specify up to 8 additional feed streams to the column Product Stream This function is optional and allows the user to specify up to 8 additional pro
185. block is made from this Process Build menu and then stream information and operating parameters for that unit are entered via user friendly screens Process units are linked together by continuity of stream names flowing from one block to another i e the exit flow name from one unit can be given to the inlet flow to a succeeding process block For a specific example on how to link process blocks together refer to Getting Started section the Tour of ESP Process OLI ESP User Guide Process Modeling e 263 Individual Process Block Data Stream names and parameter data must be entered for each individual process block In addition when a feed to an individual process block is also a feed to the process the stream inflow state must also be supplied Absorber lt BioReactor Crystalizer gt s i I Y p gt Heat Exchange Incinerator Extractor Mix_ Precipitator Reactor_ Separate Split e a Stripper ESP CONTROL BLOCKS Compressor Controller Manipulate FeedForward Sensitivity lt lt Dehydrator Electrodialysis ad gt gt Saturator XCrystallizer Filter Settler MSMPRCrystallizer LE df OLI ESP User Guide Process Modeling e 264 Customizing Units Before specifying any process block operating conditions it is recommended that the user check the default units setting Units can be customized to Sl METRIC ENGLISH or USER units Reference Controller pg 310 Pro
186. blocks Figure 2 5 Neutralization Process with Manipulate Mix Block pH Controller and Recycle Loop CAUSTIC REAGENT pH Control p Caustic E 9 0 MANIPULATE Salt ADJUSTED CAUSTIC T SEPD VAPOR BASE WASTE gt SALTED MIXED WASTE SEPD LIQUID Salter STREAM Flow AGD WASTE MIX1 p SEPARATE NEUTRA IZER mx HB spitter NEUTRALIZED LIQ SEPD SOLID Purge Stream RECYCLE STREAM Name the new Mix block an appropriate name Since we are adding a salt stream we suggest the name SALTER as an appropriate name e Press lt Enter gt on the first blank field to access a list of available stream names Select NEUTRALIZED LIQ from the list and press lt Enter gt e On the second blank field type in the name SALT and press lt Enter gt The conditions of the stream are as follows OLI ESP User Guide Getting Started e 61 Temperature 25 000 C Pressure 1 0000 atm Total Flow 75 000 mol hr NACL 75 000 moles e There is no water associated with this stream Under most conditions we require water as a component In those cases were we specifically do not want water in a stream we must use the Setphase action Press the lt Action gt key and highlight Setphase From the pull down menu position the cursor on Solid Only and press lt Enter gt We have now informed the program not perform any aqueous equilibrium on this stream e Press the lt End gt key t
187. brane is applied with the result that both a permeate dilute and concentrated product streams are created OLI ESP User Guide Process Modeling e 271 Mix a Conventional Process Block which allows mixing of several 2 7 inlet streams adiabatically The resulting phase separation and speciation within each phase is also evaluated MSMPRCrystallizer a block that models a mixed suspension mixed product removal MSMPR crystallizer The user specifies nucleation and growth rate constants crystallizer volume shape factors and crystal density The block computes the saturation and supersaturation concentrations of the solid species of interest the nucleation rate the growth rate the crystal size distribution and mass distribution and the zeroth through fifth moments Regression of experimental data is also available through the OLI ToolKit Neutralizer an Environmental Process Block which allows a specified stream to be neutralized either by adiabatically mixing the inlet streams or by varying one of the inlet streams to meet a specified pH point Precipitator an Environmental Process Block which determines the flow of precipitation reagent necessary to achieve a specified aqueous concentration Currently the concentration is specified based upon actual species in solution Future versions will allow specification of concentration on an elemental or on a total dissolved solids TDS basis Reactor an Environmental Process Block which de
188. by a list of the above coefficient values each individually specified with one of the following keywords Keyword Description mole KF Forward reaction rate constant 3 hr m hr mole KR Reverse reaction rate constant 3 hr m hr mole AF Forward reaction Arrhenius factor 3 hr m hr mole AR Reverse reaction Arrhenius factor 5 hr m hr BF Forward reaction activation energy divided by the universal gas constant K BR Reverse reaction activation energy divided by the universal gas constant K ERi Reaction order of reactant species i EPi Reaction order of product species i OLI ESP User Guide Chemistry Models e 176 It should be emphasized that when the keywords KF and KR the forward and reverse reaction rate constants are used for a particular reaction this would preclude using the other keywords for that reaction However these keywords are not normally specified by the user as these variables are usually calculated by the software from user defined Arrhenius factors and activation energies When defining the reaction order for a species the order in which the species appears in the reaction equation must be defined i e subscript i with a sequential number for either the reactant or product species Hence the first reactant is identified with the number 1 the second 2 and so on Similarly the product species are identified with the integers 1 2 3 etc Default Values If any of the keywords are not defined the so
189. by the ionic charge A positive charge is represented by symbol and a negative charge by symbol The number of symbols used represents the total ionic charge of the species i e FE CO Reviewing Species Data The species data accessed in the different chapters of OLI Databook can be reviewed in a variety of ways The user can determine supporting literature references for the species information the quality accuracy of the data stored complete temperature concentration function relationships used to predict specific variables and the range in which the relationships are accurate The user can perform calculations using these relationships to determine accurate results for specific values of interest within the defined range Graphical plots of experimental data can be produced and data can be displayed in a variety of units subject to the user s requirements It must be noted that some of the above review facilities are specific to certain chapters of the Databook and the procedures described below relate to review facilities available in each chapter Display Units At any point in the use of OLI Databook the user has the facility to change the units in which values are displayed Initially the data is expressed in SI units but the values can also be displayed in ENGLISH or METRIC equivalent values Alternatively the user can customize a set of USER display units to suit specific requirements To change the display uni
190. c Anoxic Anaerobic Note Inclusion of the Anaerobic bioreaction will cause Acetic Acid to be added as a Second Substrate Biomass For this example we will use the default Active and Inert Biomass Press the Enter Key on the blank filed to select the defaults OLI ESP User Guide Process Applications e 504 It is suggested that Autotrophic reactions be included in all bioreaction models For this Chemistry Model we will use the default Active and Inert Biomass This completes the use of the BioEntry facility Inflow List The user will now see an updated list of species which will be required to complete the Chemistry Model involving bioreactions The user should accept this list and proceed to create the model Phase The user should accept the default Vapor and Solid phases for the Electrolyte Chemistry Model The Chemistry Model Definition can then be created Bioreactions After the Chemistry Model Definition had been created it must be expanded to include Bioreactions This is done by using the Action Key and selects the Bioreactions options of the Sections facility The Reactions are to be modified by changing the default reaction constants as follows Constant Value Heterotrophic Waste RATE 0 20 YIELD 0 30 DECAY 0 022 KSUB 22 Autotrophic RATE 0 02 YIELD 0 10 Model Solver Generation The format of the Electrolyte Chemistry Model Definition is shown following this section OLI ESP User Guide Process Applications e 505
191. cecessessnatacsecesessnssansececensessansaesececesseceneetsessaaes 216 Chapter 5 TOO ir a ds e dr do are e dd 223 OVErvICW e a es A 223 Scope OT OL Toolkit AE A A A SEDIAR a Pa 224 Water AN Zi A ed NE IE BS ac 224 OLLEXpresS cui A A os 225 POCHO Electro AE SRD cdo SEA CEREAIS EU Ai Sad SATO 225 WaterAnalyzer Chemistry Model ccccccessscccccecssssssceeeeecssseeaaeseeeescessesaeeeeeecesseseaaeceeeeseseseseaeeeeaaaaaeess 225 Modelo ws e e nae 226 Mode iii A E ETA 228 Solids INCIUSION ver tratada att 228 Water Sample SPECIAL ds 230 Water Sample Identification cococnnncoononocnnnnnononannnnnnnonononononcnnnnnnnnnno nn eE i aS EE RER 230 WaterSample Data atras moi A didats Cada Su A Sealer Ce E 230 Samiple ConcentratiON ss ssa nessas coh Eres pra fi vvcdec ds Na Sa A pad E VE OU oes dna Ene 231 Sample QualitieS caia a ds 232 Sample Condition dto adi 234 SAMP iia AA A A AE 234 WaterAnalyzer FUNCION Sida a ea EE nad Wests tava oe id 235 Electroneutrality Recon ciliatiOn 000 sisi 235 Sample Repo E A E E 237 pH ReconcillatiON o Sa 240 WaterAnalyzer Scratchpad a 241 UI R ANN 242 OLIStreamS 0 A A ida 243 WaterAnalyzer Action Key Facilities ooooooccocnocononoonanannnnonanonancnnnnnnnnnnonnnnnnnonnnnno non ER ALA EAA 244 Calculate ARTO 244 El A A AAA AA a a 244 OUTPUT aiii ieo JR REA ED NE RECREIO RR SE RR RN a NR RR etnies 245 Reconcile a ieri sa Di dE e a a aiii 245 ROO Si A A ra Bi RI ATE Lado DEUS dl a 245
192. cess Stream Definition Process Blocks are linked together through the use of streams Streams are either process entry streams process product streams or intermediate streams All process entry streams must be defined by entering Temperature Pressure and Composition of the components in the stream Intermediate and process product streams are defined by simply naming them The Model Solver will calculate the conditions and composition of these streams A special case stream is a tear stream used in cases with recycle This stream is named as an intermediate stream during Process Build During Process Analysis the stream is named as a tear stream by using the Action Key and selecting the Recycle facility Reference Process Analysis Additional Facilities Recycle on page 330 for details Stream Names Stream names can be up to 16 characters in length Additionally names are case sensitive and spaces in the name are allowed For intermediate streams and process product streams the stream name is the only input required Process Entry Stream Definition To define a process entry stream all that is required is the temperature pressure flowrate and composition of the components Additional facilities are available to aid the user in defining a stream these are ScratchPad Normalize Inflows and SetPhase OLI ESP User Guide Process Modeling e 265 Scratchpad The ScratchPad facility allows the user to perform simple equilibrium calcu
193. cessed via the Action Key and then by selecting the Config facility An additional six inlet streams may be defined if required Guidelines 1 When additional streams are to be added to the unit the user must first insure the minimum data requirements for the unit are specified prior to using the Config facility 2 This block is generally used in conjunction with the other ESP Control Blocks e g Controller to adjust the flow of a stream or a composition in the stream Controller This is an ESP Control Block which allows the user to specify a particular stream property by adjusting a block parameter of another process block Data Requirement The Controller definition can be divided into two parts defining the stream specification and defining the block parameter of the process block to be varied to meet the stream specification Defining the Stream Specification The specification stream is chosen from the streams already defined in other process block This is achieved by pressing the lt Enter gt key on the blank Specification Stream field Only streams which have been defined can be named in the Controller Block OLI ESP User Guide Process Modeling e 310 The stream s specification type is then selected from a list of possible specification types which include the temperature pressure pH flow or composition of the stream When flow is selected as a specification the phase and the units can be named When composition i
194. ch other inflows are required for these reactions and writes the necessary records to the Model Definition file Biochemical Reactions Once in BioEntry there are two types of synthesis biochemical reactions that can be selected heterotrophic organism reactions which operate on a substrate and autotrophic organism reactions which occur in the presence of ammonia and carbon dioxide Aerobic anoxic and anaerobic energy reactions are supported with heterotrophic biochemical reactions Aerobic energy reactions are supported with autotrophic biochemical reactions The energy reactions which will occur are selected by the solution concentration For modeling typical biotreatment processes it is recommended that both heterotrophic and autotrophic biochemical reactions be included in the Chemistry Model Either biochemical reaction can then be selectively activated or suppressed through the use of the bioreaction constants Reference pg Substrate Definition In BioEntry the user specifies the substrate to be degraded for a heterotrophic reaction The substrate can be specified by either naming a particular species e g propanate or by characterizing a lumped substrate Up to 50 substrates can be defined as heterotrophic organism reactions in one Chemistry Model Individual substrates are either particular species which already exist in an OLI supplied databank or in a user supplied private databank In addition up to ten of the substra
195. chemicals and is used by the OLI Software to carry out simulations MSEPUB This is the mixed solvent electrolyte public database It is a subset of the aqueous framework PUBLIC Database OLI ESP User Guide Overview e 22 GEOCHEM This databank contains approximately 90 solid chemical species which are typically found in geological formations and which generally equilibrate with water over long periods of time GEMSE This is the mixed solvent electrolyte version of the GEOCHEM datbase LAB This databank contains more than 100 primary anion and cation species and strictly supports OLI s WaterAnalyzer facility for accepting a feed stream composition based upon ionic concentrations LOWTEMP This databank contains approximately 200 solids whose data has been extrapolated from the former minimum temperature of O C to 50 C It should be used when applications involving solids operate below either O degrees C or below the minimum temperature implied by the PUBLIC Databank for a particular solid which could be above 0 C CORROSION This databank contains the oxides and related thermodynamic data needed for the Corrosion Simulation Program It is a default databank when using OLI Corrosion CRMSE This is the mixed solvent version of the CORROSION databank ALLOYS This databank contains thermodynamic data for mixed metal alloys for use in predicting stability diagrams in the CSP program CERAMICS This databank contains thermodynamic data for min
196. cies component fractions Data Requirement A minimum of one feed stream and two exit streams must be defined The inlet stream temperature pressure flow and composition data must be defined by the user or as a product stream from another Process Block The top exit stream from the unit is the stream for which the required species component fractions are specified Unit Parameters The stream outlet fractions are defined using the Action Key and then by selecting the Parameters facility The species fractions may be specified on either a mole fraction or flow basis e g mole fractions flow etc which are then automatically normalized such that the sum of the exit species mole fractions is equal to 1 Unit Configuration This facility allows the user to add or delete extra inlet streams to the unit and is accessed via the Action Key and then selecting the Config facility An additional six feeds may be defined if required OLI ESP User Guide Process Modeling e 277 Guidelines When additional streams are to be added the user must first insure the minimum data requirements for the unit are specified prior to using the Config facility Separate Unit This is a process unit which allows up to 7 inlet streams to be separated into distinct physical phases Outlet conditions including suspended solids entrained liquid dissolved vapor and dissolved liquid concentrations can be specified Data Requirements A minimum of one feed and an aque
197. cted The aerobic and anoxic reactions are assumed The anaerobic reaction is not included unless it is specifically selected OLI ESP User Guide Chemistry Models e 197 When the anaerobic reaction is selected for one of the substrates acetic acid is automatically added as another substrate in the model if it has not already been defined as a substrate This is because acetic acid is one of the byproducts of the anaerobic reaction Microorganism Definition For each type of bioreaction the microorganisms which are present in the process are represented as two species an active biomass and an inert biomass A default characterization of these species has been made and the species data are available in the Public Databank in the following species Heterotrophic Active Biomass BUGHACTIV Insert Biomass BUGHINERT Autotrophic Active Biomass BUGAACTIV Insert Biomass BUGAINERT In the BioEntry facility these species are automatically assigned when the user requests the default microorganisms This is done pressing the Enter Key on the blank field which prompts for the Biomass name Properties The BioEntry facility allows the user to view the thermodynamic properties of the biological microorganisms selected and override them as necessary This is achieved by using the Action Key and selecting the Properties facility The Properties facility displays the existing properties of interest for the species and allows override values to
198. ction option is a default feature because most corrosion related processes involve oxidation and reduction If this option is not desired in some specific case it should be highlighted and the space bar should be used to remove the gt sign If the Oxidation Reduction option is selected the software will analyze what redox subsystems are possible in the chemical system defined by the inflows A redox subsystem is defined as a collection of species containing a given element in any oxidation state For example the iron subsystem will contain all species containing Fe in the 0 2 and 3 oxidation states After determining which redox subsystems are possible the software displays a question INCLUDE WHICH REDOX SYSTEMS OLI ESP User Guide Chemistry Models e 182 followed by the list of possible redox subsystems To include a redox subsystem highlight it and press the space bar to select it As always the space bar acts as a toggle that can be used either to include or eliminate a subsystem As a default the software selects the subsystems that contain metals of engineering importance This default is motivated by corrosion applications for which redox transformations of engineering metals are important With version 9 1 of ESP we now allow you to select individual oxidation states You are no longer limited to the entire subsystem Example Let us assume that the inflows contained aluminum titanium chlorine and sodium in addition to hyd
199. ctive units Negative heat duties imply heat removal The End Key returns the user to the process block display Tray Efficiencies This function is optional and allows the user to specify Murphree efficiencies for the column stages If no data is entered the stage efficiency is assumed to be 1 0 The End Key OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 570 returns the user to the process block display This function is not available for mass transfer limited columns Component Efficiencies This function is optional and allows the user to specify Murphree efficiencies for individual components in each column stage If no data is entered the efficiency for individual component is assumed to be 1 0 The End Key returns the user to the process block display This function is not available for mass transfer limited columns Convergence Parameters This function is optional and allows the user to specify the Maximum number of iteration and convergence tolerance and if initialize column each time in recycle loops If no data is entered the Maximum number of iteration is assumed to be 35 the convergence tolerance is assumed to 5 0E 7 and column has no initialization each time in recycle loops The End Key returns the user to the process block display Tray Hold Up Time This function is required for columns whose chemistry contains rate limited reactions This facility allows the user to specify both liquid and vapor hold up volumes fo
200. d Reaction End Each part will now be considered in more detail OLI ESP User Guide Chemistry Models e 211 Reaction Keyword Initially the kinetics or equilibrium section of the Model Definition file must be identified with a header record This requirement is achieved by entering either of the phase keyword expressions LIQUID REACTION or VAPOR REACTION just before the END record at the end of the file listing The chemical reaction stoichiometry to be considered can then be added on the succeeding line Only one reaction keyword is used for each Chemical Kinetics or Equilibrium section Reaction Stoichiometry In this part of the reaction section the reaction to be considered is given a sequential number This is for identification purposes and is based on the number of reaction sections to be defined Hence the first reaction is given the identification number 1 the second 2 etc Following the reaction identification number the reaction species stoichiometric values are defined Reaction products are identified with a positive value and the reactants with a negative value The stoichiometric values must be displayed in the same order as the compounds listed in the Model Definition files species inflow list If a particular species does not take part in the reaction it should be given a stoichiometric value of zero An example of this syntax is on page Reaction Kinetics In this part of the reaction section the chemical reac
201. d and the name of the new databank must be substituted for the exporting databank s name prior to performing an Import to the target databank Password Control This option allows the user to password protect a private databank in order to insure the integrity of the data Once assigned the user cannot modify i e delete import export etc the databank information using the available options without entering the password code When assigning a password code the user must first select the Password Control option of the Control facility The user is prompted to enter the password code to be assigned which must then be verified by re entering the assigned password code The password protection does not come into effect until the user exits from the Databook A new password can be assigned at any time OLI ESP User Guide Databook e 117 Edit This facility is used to either modify existing data or define new data in a private databank The Species Chapter can be edited by simply using the Action Key and selecting the Edit facility Data can then be added deleted or modified accordingly For all other Databook chapters data can only be edited by using the Edit Facility in conjunction with the Mode facility Reference on page This facility is discussed in greater detail in on page Mode This facility is only available after the Edit facility has been selected It must be used when editing data in all chapters other than th
202. d by entering the complete literature short reference code as described above From this entry the full literature reference is displayed Wildcards Alternatively if a complete short code reference is not known a more general search known as a wildcard entry can be carried out Complete short code listings can be produced either by literature publication year or by author surname OLI ESP User Guide Databook e 93 Guidelines 1 From the listings produced access to the complete literature reference is obtained by selecting the appropriate short code reference using the Arrow Keys and selecting with the Enter Key 2 A complete publication year listing can be produced by entering the relevant year in two digit format suffixed with the symbol i e 11 3 A complete author publication index can be obtained by entering the author surname in three character format prefixed and suffixed with the symbol i e aaa Equations Section This section contains the temperature concentration equations to which coefficients have been fit in the Species and Experimental Chapters of OLI Databook e g specific heat vapor pressure solubility etc The equations are indexed by code which begins with the letter E followed by a reference number 3 digits A specific equation search can be performed by entering the appropriate complete code from which the full equation is displayed Wildcards Alternatively a more general sea
203. d controller information with the time specification being edited in order to perform the simulation in two parts This chapter describes how to define the case input file and perform the first part i e steady state of the simulation Dynamic Simulation on page 466 describes the modifications required to the case input in order to perform the second part i e dynamic of the simulation For detailed specification procedures the user should refer to the Dynamic Modeling section and the DynaChem Handbook OLI ESP User Guide Process Applications e 455 Chemistry Model The Chemistry Model previously used for the steady state neutralization example is the basis for this DynaChem application also Case Definition In order to define the case input the user should select DynaChem on the display menu The user can then create the DynaChem input file by specifying option 1 on the following screen The Chemistry Model must be named followed by the process case name For this example the names should be specified as Model name NEUTRAL1 Case name NEUTRALI A selection of options are then displayed from which the user should choose to Display All Forms by entering option 1 on the display The case input file can then be defined Case Title Initially the case is named e g NEUTDYN and the Time Increment of calculation and the simulation End Time are specified For the first part of the simulation the following values are used Ti
204. d in the schematic diagram at the end of this chapter OLI ESP User Guide Overview e 21 OLI Databook and the OLI Databanks OLI Databook allows the review of OLI s extensive databanks where the species physical and thermodynamic information are stored The OLI databanks support the predictive thermodynamic framework of the simulation tools and may also be used as a reference library for information Included are most organic species in the DIPPR Project 801 data compilation DIPPR is the Design Institute for Physical Properties which is administered by the American Institute of Chemical Engineers many additional organic species on the United States EPA Environmental Protection Agency List of Lists and most of the inorganic chemistry of 78 elements from the Periodic Table Additionally OLI Databook has a facility for creating private user databanks to allow species not covered in the OLI supplied databanks to be used in simulations Supporting Data The OLI databanks also contain supporting information on species properties This information includes literature references data quality i e accuracy and where applicable source and experimental data OLI Supplied Databanks The data for chemical species are organized into several separate databanks which support a wide spectrum of chemistry These databanks include PUBLIC This databank contains thermodynamic and physical properties for nearly 10 000 different organic and inorganic
205. d to determine the critical properties The API gravity if not entered can be estimated from the actual specific gravity or the Watson K The boiling points for the pseudo components are taken from the assay Lee Kesler This method uses the Watson K and the specific gravity which can be estimated via the Watson K to determine the critical parameters The conversion to the pseudo components are made and a report is generated Assay Conversion Results Name NBP F Sp Gr Mol Wt Mol TC F FC psia Acentric TAS1 338K 148 28 0 954 67 1 14 95 537 26 924 4351 0 2015 TAS1 365K 197 78 0 979 78 1 30 81 602 6 834 7841 0 2207 TAS1 394K 250 16 1 004 oiT Seia 610 1 758 3602 0 2443 TAS 431K 315 86 1 034 109 2 22 50 751 64 680 4666 0 2767 Figure 4 9 The conversion results Each pseudo component is now added the chemistry model The pseudo component name is based on the original assay name TAS1 in the example above and the temperate cut Thus for the name TAS1_338K is the pseudo component derived from assay TAS1 at a boiling point of 338K The chemistry model generation is completed in the normal manner from here The assay appears as an inflow species A new section will be added to the chemistry model termed GROUPS which contains the pseudo component information OLI ESP User Guide Chemistry Models e 156 Pseudo Components Sometimes the assay data will have only bulk data and no true boiling point or distillation data
206. d to specify the required databank Alt Entry An alternative method of defining the process chemistry is to use the Action Key to access Alt Entry This facility provides access to either BioEntry lonxEntry Alloys Petroleum Fractions and Pseudo components BioEntry When using process chemistry which includes biotreatment the ALT Entry can be used to access BioEntry The BioEntry facility is the recommended way to define the substrate biological microorganisms and types of bioreactions which will be present in the model lonxentry When using process chemistry which includes ion exchange the ALT Entry can be used to access lonxEntry For further information refer to on page in this section Alloys To predict the stability diagrams in the CSP programs the user can add an alloy that they define There are several classes of alloys from which to select OLI ESP User Guide Chemistry Models e 149 Select Alloy Class Fe C Mn Fe Cr Ni Mo C BCC Fe Cr Ni Mo C FCC Fe Cr Ni Mo C N BCC Fe Cr Ni Mo C N FCC Figure 4 1 Alloy Selections Each of these alloy classes can have each of its component mass fractions specified The terminology BCC means body centered cubic ferritic phase and FCC means face centered cubic austenitic phase The class Cu Ni is FCC and Fe C Mn is BCC The user may name the alloy and specify the components as in the next figure All the underlying bulk phase species ar
207. da ta dad E aa 285 Extractor UAIt ci siete eae Ati Anes SRA TE ee ea ai ia li 288 Environmental Process BIOCKS cia ratas 290 Reactor UNit eerror reii niaire a E EEEE EE EA EAEE EEEE SEE EE VEERA ER EEE 290 Neutralizer Unita a aa 293 Precipitator UNIT da E ies dei E ha ite a tii die ee 294 Incinerator Union ads 295 OLI ESP User Guide Overview e 8 Crystal iia A oe AR aag 296 Saturator UNI saeara ie A et aeS NEA A eee 297 Dehydrator Unit assa a diia 298 Membrane Uni AR 299 Electrodialysis Unit 0 o a ipa aaa Last E Siga 300 Electrolyzer UNI saias seeks rss fees vere E ea lid 303 Biotreatment Process BIOCKS iii init canada Road Di ab candido 306 Bioreacton Unitaria ds ab 306 Clarifier Unit A ads 308 ARARA Ieo EEE at A Ot da 310 Manipulate Unitaria id it A taa eles dna da 310 Control A A AAA A aa 310 Eo Wald aii ida 313 A A A II II A 315 Energy Transfer Block ii a ES 317 Crystallization Process Blocks aii ei ea ds aa dto 318 XCrystallizer Units ta is A II A AT IAE 318 Filter Uni A AAA AAA O 320 Settler Unit A liada 321 MSMPREN St Unit ii adds ita 322 Additional Facilita Ai 325 li A A A A a data 325 Unien O e O e A DA 326 A ON 326 CO tddi 326 ScratChpad xs EE AE eh he ese oe ae RS ESTAS 326 A ONO 326 InTlOWS qe ced ce adi a A A tas ta 326 AO canas ori RO e a aaa adiada 327 POCOS AMA Via AAA a 327 Display Stream ResultS s scene rinde dats ER dt eta 327 Display BIOCK RESUINtS asda ses SA A tdt 328 OLI ESP User Guide Overview
208. data of interest using the Arrow Keys and then use the Action Key and select the View facility View Menu OLI ESP User Guide Databook e 99 On choosing this function a small menu appears and the relevant information can be selected Choices include CHOICE DISPLAYS REFERENCE Full literature reference QUALITY Accuracy of the data DATE Last modification date of the data CREATED BY Initials of the user who created modified the data COMMENTS Any comments associated with the data KEYS The short reference code This menu is slightly different if coefficient data for function dependent variable relationships i e CP VP SOLU KFIT is highlighted An EQUATION choice is added This facility displays the complete function dependent relationship and the range over which the equation is accurate Evaluate The Evaluate facility provides a utility for calculating specific values for function dependent variables It can only be used for data in which coefficient data is displayed that is specific heat CP vapor pressure VP solubility SOLU and equilibrium KFIT function dependent relationships OLI ESP User Guide Databook e 100 Method To access this facility the coefficient data for the required variable must be highlighted using the Arrow Keys The Action Key is then used and the Evaluate facility chosen Upon this selection the complete function dependent relationship is displayed as well as the function range over wh
209. data search by entering the required species material code value the relevant data will then be displayed Alternatively a wildcard search can be carried out using a partial ionic code value suffixed with symbol e g 6 An ion code index is then displayed showing all the codes within the databank starting with the specified value The appropriate code can be selected and the data displayed using the Arrow Keys and Enter Key Searching By Symbol The search By Symbol option also allows a specific or wildcard search to be performed The symbol entered must be recognized by the software and can either be a chemical formula or name Alternatively a wildcard search is performed by entering the species formula or partial chemical name prefixed and suffixed with symbol i e NA A list is then displayed showing all species containing the specified characters in succession either in a chemical formula or name The relevant data is accessed by selecting the appropriate species of interesting using the Arrow Keys and Enter Key OLI ESP User Guide Databook e 97 Guidelines 1 Generally for inorganic species the chemical formula is used for organics either a chemical formula or name is entered depending on the species involved For example the acetate ion is only recognized by the name ACETATE and not by its formula 2 A specific species search can be performed by entering the species symbol either name or formula succeeded
210. database information and procedures for preparing private databanks Data Preparation OLI Engine descriptions of facilities and services for adding new chemistry to an OLI Private Databank Chemistry Models OLI Engine procedures for building a basic chemistry model and inclusion of other chemical phenomena OLI ESP User Guide Overview e 31 Process Modeling ESP principles for using ESP Process containing a description of individual process blocks Process Applications ESP collection of ESP Process examples for all process blocks featuring plant modeling on real engineering applications with engineering troubleshooting aids Corrosion CSP principles for using CSP Corrosion with a detailed description of the creation and interpretation of real solution phase stability diagrams Corrosion Applications CSP collections of examples of the application of CSP Corrosion to corrosion studies Toolkit OLI Engine which contains instructions for using Toolkit Blocks including WaterAnalyzer and OLI Express Dynamic Modeling ESP descriptions of the scope and principles of dynamic modeling at present a ProChem DynaChem function Reference ALL index keyword summary detailed software structure and descriptions of the various software Action Key facilities available OLI ESP User Guide Overview e 32 Chapter 2 Getting Started Hardware and Software Specifications The OLI Software is available for Windows based
211. definition the case is executed using the Process Analysis mode of ESP Summary On completing the Process Analysis a copy of the results can be produced using the Summary mode The output on the next page summarizes the process results for this example OLI ESP User Guide Process Applications e 362 The process and utility streams to the Heat Exchange Block shown on an ionic basis Waste Stream Heating Hot Water EXIT OUTLET Phase Mixed Aqueous Mixed Aqueous Temperature C 15 55 40 35 Pressure atm 1 1 1 1 Flow Units mol hr mol hr mol hr mol hr H20 195 5959 253 494 195 5958 253 494 C13H28 0 8809025 0 8809016 CO2 5 08E 14 2 21E 12 BENZENE 0 2818883 0 2818886 02 1 057082 1 057087 NAHCO3 7 67E 08 1 38E 07 CACOS 0 4197073 0 4196946 OHION 1 75782 9 63E 07 1 75718 5 19E 07 CAION 6 36E 04 4 12E 04 CAOHION 9 91E 04 8 25E 04 COSION 0 00311509 0 00311505 HCO3ION 1 87E 07 8 22E 07 HION 6 86E 14 9 63E 07 4 64E 13 5 19E 07 NACO3ION 9 81E 06 2 21E 05 NAION 1 76179 1 76178 CAHCO3ION 6 70E 11 1 83E 10 OLI ESP User Guide Process Applications e 363 CAOH2 0 00149861 0 00190081 Total mol hr 201 7613 253 494 201 7606 253 494 Total g hr 3854 76 4566 78 3854 76 4566 78 Volume m3 hr 0 051433 0 00463297 0 061064 0 00459529 Enthalpy cal hr 1 38E 07 1 72E 07 1 37E 07 1 73E 07 Vapor fraction 0 01077982 0 0116613
212. des a listing of species within the databank containing the specified elemental wildcard Elemental Search To perform a wildcard search the user simply has to enter the species elemental formula prefixed and suffixed with symbol e g Na A databank search is carried out and a list displayed in empirical chemical formula of all databank species containing the specified wildcard An entire species formula listing from the databank can be produced by entering only the symbol when prompted for the species formula The user can highlight the chemical compound of interest and access the required data by using the Arrow Keys and the Enter Key OLI ESP User Guide Databook e 86 Guidelines 1 To view the data in the Experimental Chapter highlight the required data set and then press the Action Key and choose the View facility 2 The search procedure described does not apply directly to the Lab Databank It is advised that the LAB Databank be searched only to determine the onic species available for WaterAnalyzer calculations Reference the OLI Toolkit section for further details 3 A full listing of databank cationic or anionic species can be obtained using the or sign respectively prefixed and suffixed with a symbol i e Search by Species Name This facility is only available when using either the Species Synonym and Structures Chapters or the Vapor Pressure Heat Capacity and Solubility Sections of
213. different quality regressions OLI ESP User Guide Process Modeling e 323 Guidelines 1 The only inlet streams allowed are the feed stream and the optional feed addition stream 2 The only outlet streams allowed are the slurry stream and the optional vapor outlet 3 Default values are provided for all of the kinetics parameters but careful selection of appropriate values is recommended 4 If experimental data are available regression of those data to determine nucleation and growth rate constants with OLI Toolkit is recommended OLI ESP User Guide Process Modeling e 324 Additional Facilities In addition to those facilities already described in the previous chapters of this section facilities are available for the user to perform various operations within ESP Process Build The functions are available in all Process Blocks and are screen specific i e they are only available on certain screens Access to the required facility is obtained by pressing the Action Key and choosing the appropriate facility The available facilities are described by screen option heading below File This facility allows the movement of defined information from the screen to the case definition file The options available depend on the context Possible options include Cancel This option allows the user to ignore the new block or stream or model or to ignore the changes made to an existing one Exit is assumed Delete Block This option is acti
214. ding either a full or partial elemental name For example if a search is performed with the wildcard sulfur fewer species will be found in the databank than if the partial species name sulf is used With the latter a full listing of species containing different forms of sulfur i e sulfides sulfites sulfates etc is obtained Guidelines 1 A general guideline to be followed is the shorter the elemental name specified the more general the databank search performed Hence if only the symbol is entered an entire species name listing for the databank is produced 2 The search By Species Name option can be used for a general search for ionic species included in the databank Either a specific search can be carried out by entering the element name followed by the recognized keyword ION i e SODIUM ION or alternatively a full ionic species list can be produced by entering the keyword ION prefixed with a symbol i e ION 3 The species name search facility should not be used in the LAB Databank It is advisable not to perform a name search in the LAB Databank This is because the LAB Databank is a special library and exists for WaterAnalyzer calculations only It should not be searched to determine species property data and should only be accessed to provide an index of ionic species available for use in WaterAnalyzer calculations OLI ESP User Guide Databook 88 4 The Search facility has a maximum of 1000 ent
215. ditional single or multiple point calculations Such calculations include isothermal adiabatic set pH bubble point dew point for ScratchPad and temperature pressure composition and pH surveys for Surveys OLI ESP User Guide Overview e 30 User Manual The user documentation for OLI software is comprised of informal easy to understand manuals covering specific aspects or sections of the software The OLI Manuals OLI Engine ESP and CSP are written to allow clear understanding of the uses of the software Each section of each OLI Manual contains different levels of detail ranging from the High Level software concepts to Low Level detail such as computer operation and keyword functions This gives the user a coherent understanding of the overall computer software operation The manuals also provide the detail required for optimization or diagnostics of computer application cases after the user has had time to become familiar with detailed software operation The sections available in the OLI Manuals are please note the particular manual where the section appears is noted Introduction ALL descriptions of the software scope and concepts Getting Started OLI Engine an installation guide which also contains a guided tour of examples to give the user a feel for how to operate the software as well as knowledge of common and regularly used functions Databook OLI Engine descriptions of facilities for locating and reviewing
216. ds are considered the distillate The user is required to make an initial estimate of the enthalpy using the heat exchanger parameter for the top stage Sub cooled Total Condenser with a fixed reflux ratio and temperature The temperature of this condenser is set below the bubble point temperature The distillate is all liquid and the enthalpy is adjusted to match the specified reflux ratio In the case of two liquids both liquids are considered the distillate The user is required to make an initial estimate of the enthalpy using the heat exchanger parameter for the top stage OLI ESP User Guide Multistage Condenser Types e 593 Decanter Organic phase removed Aqueous phase is refluxed to column There is no temperature specification for this type of condenser If the fluid reaching the condenser is two phase organic and aqueous then the organic phase is removed and the aqueous phase is refluxed to the column In the case of two liquids the water rich phase is considered the aqueous phase The user is required to set enthalpy using the heat exchanger parameter for the top stage This condenser type is not valid if there is no water in the simulation OLI ESP User Guide Multistage Condenser Types e 594 Index A Absorber 28 270 281 285 311 314 316 334 364 370 371 372 374 480 567 576 581 Action Key 32 35 38 39 40 41 42 46 47 80 84 85 86 87 89 90 92 95 97 98 99 101 102 103 105 106 114 115
217. duct streams from the column Condenser Reboiler This option allows the user to delete or insert these respective units from to the column Initially the process block does not include the two heat exchanger units on the display Pumparounds This function is optional and allows the user to specify side stream pumparounds if required Pumparounds must be from a lower to a higher stage of the column and the flowrate must be defined OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 586 Guidelines 1 When defining feed stream compositions and column operating parameters the Enter Key must be pressed after every data entry even if it is zero If this is not performed the data entry is not saved 2 The feed stream conditions must be specified such that no vapor phase species exist in the streams or the column 3 When specifying column flowrates exiting the top stage the organic phase stream is defined as the vapor distillate flowrate OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 587 Extractor Schematic OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 588 EXTRACTOR y PROCESS UNIT NAME y NO OF COLUMN STAGES y INFLOW STREAM NAME y INFLOW STREAM SPECIFICATION y INFLOW STREAM STAGE NO EXIT STREAM STAGE NO y EXIT STREAM NAME Action Key y SELECT PARAMETERS FACILIT
218. dures for the user to build additional databanks for particular species of interest that are not included in the OLI provided data libraries In this way the Databook facility is a vital component of the OLI Engine and in particular in the building of a Chemistry Model A model cannot be generated for an application if the Chemistry Model requires thermodynamic information for one of more species which are not contained within an OLI databank OLI ESP User Guide Databook e 69 Content OLI Databook provides an interface to an extensive thermodynamic and physical property library for nearly 10 000 different chemicals The OLI libraries include organic species that are listed in the DIPPR Project 801 data compilation DIPPR is the Design Institute for Physical Properties which is administered by the American Institute of Chemical Engineers the EPA Environmental Protection Agency List of Lists the European Red Gray and Black lists and an extensive list of inorganic chemical species Here is a link to the content listing of all the OLI supplied databases http support olisystems com Documents Release 20Notes Database 20Content xls Data Organization The chemicals are organized into eight separate system databanks each of which can be accessed through OLI Databook These databanks are called PUBLIC This databank contains more than 10 000 different chemicals and contains all the physical and thermodynamic property data required to use
219. e sample is displayed This molecular species list is determined from the electroneutrality balance using user supplied ionic species composition data Depending on whether the sample pH is to be raised or lowered the user selects an appropriate acid or base species from the list using the Arrow Keys and the Enter Key Naoh Hcl This option simply allows either sodium hydroxide or hydrochloric acid to be added to the sample On selecting this option a message is displayed informing the user the specified Measured pH value is either greater or less than the Calculated pH value and that the appropriate acid i e HCI or base i e NaOH will be used On selecting Continue and pressing the Enter Key the pH reconciliation is performed OLI ESP User Guide ToolKit e 240 Guess If the user Measured pH value differs greatly from the Calculated Value it is advisable for the user to supply an initial estimate of the amount of acid or base chemical to be added A guess should also be used if the calculations are not converging This is achieved prior to selecting Continue on the message display and pressing the Enter Key The Action Key should be used and the Guess facility selected An initial estimate of the reagent amount can then be specified in units of g moles Report The report options following a pH reconciliation are precisely the same as described in on page of this section However after the sample pH is reconciled the amount of
220. e 9 Display Material Balances 0 liada 328 A it oa ATL pe e a a a edn crane Atv ab tive teas 328 Additional Facilities anal 329 Cal AA AAA A A RES aa 329 RECY Giras dm fat LAR ahi DE O pao CR eid a de o a o AR a cha de 330 RO Li cits O A E cu ceuvsatscdecnbalndungsiadeseadedudtvoesagseuaerneecateougers 331 SUIMMIMANY si cacs Dal EAS AR Ed AA O25 sotduatvecstanceds T dade 331 OULDUL tt A A tects A lt i cae AAA A dl 331 Un o o o af e e E PE AO 331 OPIO E oe A A a Se NA ee 332 Report Generation suma A A A A sees acs A A td 332 Chapter 7 Process ADPIC e taa Loca 333 General Description 333 OVEIVICW Sizes circle td oh ein herd Aes te ete ae 333 Codi A adn 333 Chemistry Model Generation inci iaa dai adas 334 PROCESS NAME ist a A E dt dd DNC DP 334 Chemistry Model a acaso 334 Thermodynamic Framemork tito iia dde SALVE ia LE ia 334 DatabOoks iii telar 334 Process Che MiS ereer tanto ececesussicese sees OS ada DAR NOT Aa a a aa aat EEA OEA N eE Eaa araea 335 Phasen a AA A e RR RS ae eea e eae 335 Chemistry Model Definition a E a iiaia 335 A A ON 335 Conventional Process Block Applications ocooococccncnocanononnnnnnnnnonanononnnnnnnnnnnnnnnnnnnncnnnonononnnnnnnnananananns 337 MIXBlOCKiiisiiina a AAA AAA cda 338 Component Split BIOCK cccccccccesssssssececeeeceseeseaeceecscesseeaeeeeeceseeseeaeeeeesseenasaeeeesesseesesaea sussesaaeess 342 Separate BlOCK es iaa lt A AA A sce A ls Cos 346 Heat Exchanp aaa a A SS ea ES ie e
221. e Beep e 565 pp IEEE 1394 Bus host controllers gt Keyboards gt Mice and other pointing devices Modems Monitors Network adapters Vv Non Plug and Play Drivers X 1394 ARP Client Protocol Y AEGIS Protocol IEEE 802 1x v3 4 9 0 D EEE nt Driver XQ Bluetooth Serial Driver Crypto 9 dmboot 9 dmload Y Fips Y Generic Packet Classifier Y Hardlock Q HTTP 9 IP Network Address Translator 7 Click on the Driver Tab Heep Properties General Dover Detale Device type Non Pag aed Play Divers Maradachaes Urnen Local Uriarorm Device status Thee enc is working ponho I you are having problems with this device cich Troubleshoot to start the troubleshooter Device usage Use Gee device enable 8 Click the Stop button Beep Properties General Daver Detado Curent status Sms Stoned Startup Type Diver Detods 9 Click the OK button OLI ESP User Guide Turn off the Run Time Beep e 566 The PC speaker has now been disabled To re enable the speaker repeat these steps but start the driver instead of stopping it OLI ESP User Guide Turn off the Run Time Beep e 567 Chapter 16 Mass Transfer Multi Stage Process Blocks Overview This section contains detailed specification requirements for multi stage process blocks available in ESP Generally these process units are columns towers The process units available are
222. e Databook A maximum of five coefficients may be defined and are recognized by the following keywords Keyword Coefficient Type VP Vapor Pressure OLI ESP User Guide Databook e 138 CP Specific Heat KFIT Equilibrium Constant SOLU Solubility RHO Density For further details refer to on page of this section 2 The user must also insure that the respective equation calculation limits and code units are defined through the Records facility of the Species Chapter of the Databook for the species of interest If this is not performed the defined equation will not be recognized by the software The procedure for using the Records facility is described in on page of this section Material lon Codes Material and ion codes need to be defined for new species which are not included in the PUBLIC Databank The two types of code are a requirement of OLI s equilibrium calculations and are used to uniquely identify a particular species In order to insure new species are identified with unique variables the integer values in the range 9001 9999 are reserved for use in private databanks OLI ESP User Guide Databook e 139 When defining a new material or ion code the user can either specify the new number to be specified or enter the species symbol for which the number is to be defined Accessing By Number Initially the user should access the appropriate section i e Material Codes lon Codes of the Literature Chapter of the Databook
223. e Model Definition file has been automatically created based upon physical and aqueous intraphase equilibria the user can add various other chemical reaction phenomena by using the Action Key and choosing the Sections facility For an Electrolyte Model these sections can be added to the model e Equations e Chemical Kinetics e Reduction Oxidation Reactions OLI ESP User Guide Chemistry Models e 163 e Co precipitation e Bioreactions e Ion Exchange When defining either equations chemical kinetics co precipitation or bioreactions the Model Definition file must be expanded using the Sections facility The procedures for performing this function are described in the following chapters of this section In general the user types the relevant statements into the Model Definition file An exception to this procedure is the addition of bioreaction kinetics which can be added through a series of easy to read menus The following sections describe in detail the procedures for defining chemical phenomena with the use of examples Equations The Chemistry Model may be edited to include new user defined equation specifications The Equations section is available for the user to define new variables based upon software recognized keywords This section is very flexible and among other purposes can be used to calculate specific species properties For example species partial pressure total species content in a chemical system total mass of vap
224. e Number for Control Variable is defined as stage 1 The control requirement is now completely defined and the user should now Exit from this option OLI ESP User Guide Process Applications e 367 Exchanger Duties This option is not used for this example because the condenser and reboiler are not used Tray Efficiencies This option is not used as the trays are assumed to have 100 efficiency The process definition is now complete and should be saved The format of the process block display is EB Es esp ea 8 File Edit State File Config Parameters Units Process Check Memo Model Help STM STRIPPER MIX1 Process Stripper Block Define the Process ASTE WATER BOTTOMS Enter Name press lt ENTER gt for Parameters Editing use FILE TO EXIT lt Esc gt Quit lt Fl gt Help lt F3 gt End Save lt F10 gt Actions lt Enter gt Continue z lt r Running Process Analysis On saving the process definition the case is executed using the Process Analysis mode of ESP The results are displayed via the Process Streams Display and Process Block Display Summary A results summary is shown at the end of this section and was produced using the Summary mode of ESP Process OLI ESP User Guide Process Applications e 368 The process streams to this Stripper are shown on an ionic basis Please note a stream displayed on an ionic basis does not have the same number of moles as a stream displayed on a molecula
225. e Species Chapter of a private databank The function is accessed by using the Action Key and selecting the Mode facility The user can then specify if data is to be inserted or deleted from a chapter On selecting the Insert option the user can enter or modify data accordingly The Delete option allows the user to remove specific data entries This is achieved by simply highlighting the item to be deleted and pressing the Enter Key File This facility is used when the user completes editing data in a private databank It allows the user to either save the new data cancel the changes made or exit the Edit Mode of operation The function is accessed using the Action Key and selecting the File facility The appropriate option i e Save Cancel Exit is then chosen OLI ESP User Guide Databook e 118 Records This is an important facility and can only be accessed after selecting the Edit facility Reference pg for either the Species Experimental or Interactions Chapter of the Databook The Records facility is accessed by using the Action Key and selecting Records The facility allows the user to specify either Supporting data or Comment e g user notes on data previously specified in the private databank It is a critical facility when the user specifies either literature references or function dependent equations in the Literature Chapter of the Databook Reference on pg for further details This is because reference code
226. e acid properties are identical to those specified for the first stage block except the flowrate should be specified as 25000 mol hr The effluent stream entering the side of the block is then named This stream is the exit stream from the first block and the same name should therefore be used e g INTERMEDIATE The exit stream is then named e g DISCHARGE Parameters Block 2 The pH operating point of this block is then specified via the Parameters facility The pH of this block is fixed at pH 9 0 The Block Parameters specification is now complete Process Analysis The process definition should be saved and the case executed using the Process Analysis mode of ESP Process Summary On completing the Process Analysis a copy of the results can be requested using the Summary mode The output at the end of this section summarizes the process results for this example The streams for the Reactor Block shown on an ionic basis STREAM 37 H2SO04 1 FROM TO NEUTRALIZER OLI ESP User Guide Process Applications e 398 Temperature Pressure atm pH Total mol hr H20 H2S04 SO3 OHION HION HSO4ION SO4ION Total g hr Volume Enthalpy m3 hr e Vapor fraction SOLId fraction cal hr Organic fraction Osmotic Pres Redox Pot E Con E Con Ionic Strength OLI ESP User Guide atm volts 1 ohm cm cm2 ohm mol 25 000 1 0000 1 025 1 2146E 05 mol hr 96202 3 6343E 05
227. e automatically included in the model OLI ESP User Guide Al Al Fe EE Ni Mo o Figure 4 2 Specifying the composition of the alloy oy Mane MMMM Loy Composition Weight Fraction Chemistry Models e 150 Petroleum Fractions Frequently a hydrocarbon analysis is the only data available for entry into the software This analysis is usually a distillation curve where the volume distilled as a function of temperature of a petroleum fraction has been analyzed This information must be turned into a vapor organic and aqueous component for use in the simulator The user may enter up to 20 assays The first assay screen looks like this Select Assay Figure 4 3 Selecting a new assay After entering the name of the assay the user can select from four correlation methods to create the petroleum fractions OLI ESP User Guide Chemistry Models e 151 Assay Data Type ASTM D1160 ASTM D2887 TBP CURVE Figure 4 4 The assay data types Each of the data types corresponds the to the conditions of the experiments used to measure the assay These are summarized below ASTM D86 Used for light and medium petroleum products and is carried out at atmospheric pressure The results are converted internally in the OLI model generator to a TBP True Boiling Point Curve This curve is then fit to a spline to smooth the curve The cuts are taken from the spline ASTM D1160 Used fo
228. e block by using the Action Key selecting the Config facility and choosing the Feed Streams option from the menu The stream entering the bottom of the column is then named e g STEAM and its parameters specified as Temperature 115 C Pressure 1 5 atm Flow 2000 mol hr H20 2000 OLI ESP User Guide Process Applications e 366 The stage location of this feed stream is then specified as 1 Parameters The block operating parameter estimations are made via the Action Key and then selecting the Parameters facility Pressure Profile The column operating pressure are specified as Stage Pressure atm 10 1 38 9 1 40 1 1 50 Column Estimates The top and bottom operating temperature are specified as Stage Temperature Deg C 10 101 1 105 The vapor distillate rate is estimated as 1500 mol hr and the liquid reflux rate as 540 mol hr Spec Controls This nitrobenzene flow in the liquid exiting the base of the column is to be controlled by varying the steam flowrate to the column On selecting Add New Specification the Specification Variable Liquid Component rate from a stage is chosen using the Arrow Keys and Enter Key The specification is the defined as Stage Number 1 Spec Value 0 1 mol hr The Species for which its outlet concentration is to be controlled Nitrobenzene i e NITBNZ is then selected using the Space Bar and Enter Key The variable to be controlled which is Feed Stream Flow Rate is chosen and the Stag
229. e either the bubble point temperature or pressure and the sample vapor fraction to be considered An initial vapor fraction value of 1 x 10 to depict the onset of vapor is displayed but can be changed by the user if required Note At present the sample pressure for a specified bubble point temperature cannot be determined Dew Point This facility allows the user to determine either the dew point temperature for a particular sample pressure or predict the sample pressure for a sample dew point temperature of interest The software can only determine a dew point if all species in the sample are volatile This severely limits this facility with respect to the WaterAnalyzer The user simply must define either the dew point temperature or pressure and the sample water fraction to be considered An initial water fraction value of 0 001 to depict the onset of liquid is displayed but can be changed by the user if required Surveys The WaterAnalyzer Survey facility allows the user to perform parametric equilibrium calculations on a water sample The sample reconciled composition should be used as a basis for these calculations OLI ESP User Guide ToolKit e 242 OLI Streams This is an important facility as it allows the user to convert a WaterAnalyzer reconciled onic stream into an OLI molecular species stream for use in other OLI software components e g OLI Express ESP Process Method In order to perform this conversion the firs
230. e energy of formation ref up to 13 chars lt Form 1 gt Enthalpy of formation ref up to 13 characters lt Form 1 gt Entropy ref up to 13 characters lt Form 1 gt Heat capacity ref up to 13 characters lt Form 1 gt Volume ref up to 13 characters lt Form 1 gt Number of solid phase transitions one character Density coefs 5 values up to 13 characters separated by blanks lt Form 2 gt Kfit coefs 5 values up to 13 characters separated by blanks lt Form 2 gt Phase transition temperatures 8 values up to 13 characters lt Form 2 gt Phase transition enthalpy 8 values up to 13 characters OLI ESP User Guide Databook e 113 lt Form 2 gt CP1 Heat capacity coefs 5 values up to 13 chars sepd by blanks for first phase lt Form 2 gt CP2 Heat capacity coefs 5 values up to 13 chars sepd by blanks for second phase lt Form 2 gt CP3 Heat capacity coefs 5 values up to 13 chars sepd by blanks for third phase lt Form 2 gt CP4 Heat capacity coefs 5 values up to 13 chars sepd by blanks for fourth phase lt Form 2 gt CP5 Heat capacity coefs 5 values up to 13 chars sepd by blanks for fifth phase lt Form 2 gt CP6 Heat capacity coefs 5 values up to 13 chars sepd by blanks for sixth phase lt Form 2 gt CP7 Heat capacity coefs 5 values up to 13 chars sepd by blanks for seventh phase lt Form 2 gt EQUA Equilibrium equation up to 80 char enclosed in
231. e feasibility of steam stripping several organics from a wastewater stream and to determine preliminary design parameters to obtain a specified concentration of nitrobenzene The Chemistry Model for this example can be created as in the preceding sections The inflow chemistry is H20 NITBNZ TOLUENE BENZENE NACL MDCLBNZN Process Summary The process involves a wastewater stream passing to a 10 stage stripping column Steam passes through the column counter currently and strips the organics from the wastewater which additionally contains dissolved inorganic salts OLI ESP User Guide Process Applications e 365 Process Build The condenser and reboiler will not be used in this example Remove the reboiler by using the Action Key selecting the Config facility and choosing the Reboiler option The picture of the reboiler on stage 1 disappears Remove the condenser using the Action Key selecting the Config facility and choosing the Condenser option The picture of the condenser on stage 10 disappears On naming the process block e g STM STRIPPER the top entry stream to the column is named e g WASTE WATER and its parameters specified as Temperature 25 C Pressure 1 0 atm Flow 500 mol hr H20 0 7156 NITBNZ 7 16E 02 TOLUENE 5 787E 02 BENZENE 5 166E 02 NACL 5 0E 02 MDCLBNZN 5 37E 02 The top and bottom exit streams from the block are then named e g TOPS BOTTOMS Configuration The steam stripping stream is added to th
232. e new blank stream line press lt Enter gt From the list of available streams select RECYCLE STREAM and press lt Enter gt The outlet of the block FLOW SPLITTER has been recycled Simulating the Process Processes with recycle streams require some additional information to be provided prior to running the simulation In processes without a recycle stream the order of block calculation is easy to determine Generally the first block defined is the first calculated In recycle processes we must tell the program where to begin calculating We do this by defining a process stream as a Tear stream Tear streams are treated as normal process entry streams and require an initial composition These compositions should be representative of the process and some care should be taken in specifying the stream e Use the lt End gt key or the lt Esc gt key to return the Working in which mode Screen e Select Process Analysis e Press the lt Action gt key and select Recycle from the action line OLI ESP User Guide Getting Started e 64 e A list of Recycle Options will appear Position the cursor on the Select Tear s and press lt Enter gt e There are 5 possible tear streams Reviewing Figure 2 5 will show this more clearly Position the cursor on RECYCLE STREAM and press lt Enter gt e Position the cursor on Tear Stream Guess and press lt Enter gt if the program returned you to the main Analysis menu press the lt Action gt k
233. e specific gravity After the bulk density information has been entered the actual distillation can be entered as a volume percent v temperature Distillation Data Volume Percent Temperature Distilled F Figure 4 6 Enter percent volume distilled v temperature Once the data has been entered the user will be prompted for the number of Cuts These are the actual pseudo components that will be created OLI ESP User Guide Chemistry Models e 154 Distillation Curve Cuts Number of Cuts r This is the number of Pseudo components that will be created from the distillation curve Figure 4 7 Entering the number of pseudo components The user will then be asked to select a method from which to estimate the phase behavior of the pseudo components select Thermo method gt API CAVETT LEE KESLER Figure 4 8 Selecting the thermodynamic method Each of the thermodynamic methods estimate the critical properties of the pseudo component Each method uses slightly different methods OLI ESP User Guide Chemistry Models e 155 Thermodynamic Methods pseudo components and petroleum fractions API Uses the specific gravity to estimate the critical parameters The specific gravity if not entered can be estimated from the API gravity or the Watson K The boiling points are taken from the assay data Cavett This method uses the API gravity metho
234. e summarized in the schematic diagram on page 2 When using the LAB Databank it is advisable to specify singular elements only from the periodic table Otherwise a data search cannot be carried out OLI ESP User Guide Databook e 90 Search by Pairs of Species This function allows the user to access interaction coefficients for selected pairs of species This facility is only available when using the Interactions Chapter and the Activity and Density Coefficient Interaction Sections of the Experimental Chapter of the PUBLIC Databank Method Initially the PUBLIC databank search must be specified followed by the desired chapter i e Experimental Interactions If the Experimental Chapter is used the user must then select either the Activity or Density Coefficient Interactions Sections The user can then enter the species pair of interest This entry must use software recognized identifiers for the species and can either be a one word synonym or the OLI Name If the species is an ion the species entry must also be suffixed with the keyword ION For example the acetate ion is recognized with the identifier ACETATEION but is not recognized if the entry is made by the chemical formula C2H302I0N Wildcards Alternatively if the user is unsure of the exact chemical identifier for a species a databank search can be carried out on an elemental basis This type of search is known as a wildcard entry and provides a listing of ionic species
235. e then named For this example the liquid stream is identified e g EFFLUENT 2 and the sOLId stream is also named e g FERRIC WASTE The process definition for this block is now complete Note for this example no block parameters are specified The user should save this definition and then select the New Block option The second stage of the process can then be specified OLI ESP User Guide Process Applications e 406 Process Build Stage 2 Initially another Precipitator Block should be chosen and specified in a similar manner to that of the STAGE 1 Precipitator Block The block is named e g PRECIPITATOR STAGE2 and the dosing stream is identified e g 1M CAUSTIC 2 the properties of which are the same as the STAGE 1 stream The block side entry stream is named using the stage 1 separator exit stream name e g EFFLUENT 2 Finally the block exit stream is identified e g EFFLUENT 3 Parameters The block operating parameters are specified in the same manner as the STAGE 1 Precipitator block except nickel ion NIION is selected for removal and its final aqueous concentration is specified as 15 ppm Separate Block Definition Stage 2 This block is used to remove the nickel precipitate produced in the precipitator The block and appropriate streams are named and the format of the display is Process Analysis The process definition is now complete and the case is executed using the Process Analysis mode of ESP
236. eation Rate the nucleation rate constant growth exponent and specific mass exponent are required A set of nucleation rate default values is provided for low yield and high yield crystals Temperature functionality in Arrhenius form may also be entered for the nucleation rate constant Regression of experimental data to determine nucleation rate constants is available in OLI Toolkit Kinetics Parameters Growth Rate the growth rate form must be specified Growth rate form 1 uses the traditional form where growth rate is directly proportional to the difference between the solute outflow concentration supersaturation and the saturation concentration No activity coefficients are used Growth rate form 2 uses the aqueous phase solution molalities and activity coefficients of the ionic species making up the solute The solution molalities and activity coefficients are at supersaturation conditions Form 2 is the recommended form since it takes into account nonideality due to the supersaturation concentrations A set of growth rate default values is provided for low yield and high yield crystals Temperature functionality in Arrhenius form may also be entered for the growth rate constant Regression of experimental data to determine growth rate constants is available in OLI Toolkit Kinetics Parameters Crystal Properties the area shape factor volume shape factor and crystal density are also required Kinetics Parameters Distribution
237. ected using the Arrow Keys and the lt Space Bar gt The default phases are Vapor and Solid phases For this example an Electrolyte Model is to be created considering the Vapor Organic Liquid and Solids phases Chemistry Model Definition On specifying the phases to be considered the Chemistry Model Definition file is created Solids Deletion Any hydrate species predicted through the automatic Chemistry Model creation do not need to be considered for this example These are removed via the Action Key and selecting the SOLIds facility The species to be omitted are NA2C03 10H20 NA2C03 1H20 NA2C03 7H20 NAOH 1H20 OLI ESP User Guide Process Applications e 335 The species are selected using the Arrow Keys and the character N key The solver files can then be generated which completes the Chemistry Model generation The Chemistry Model Definition can be referred to below ESP FRAME EDAT TERM DISK INPUT KKKK INPUT H2OIN INFL C13H28IN INFL BENZENEIN INFL CACO3 IN INFL NAOHIN INFL O2IN INFL CO2IN NAHCO3 IN CAOH2IN NA2CO3 IN TRONAIN WEGSCHEIDERIN CAHCO321N CAHCO32CO3 IN CAHCO3HCO3 IN CAHCO30HIN H2CO3 IN NA3HC0321N SPECIES SPECIES BENZENEVAP C13H28VAP CO2VAP H2OVAP O2VAP H20 BENZENEAQ C13H28AQ CACO3AQ CO2AQ NAHCO3AQ O2AQ CAHCO3 ION CAION CAOHION CO3 ION HCO3 ION HION NACO3 ION NAION OHION CACO3 PPT CAOH2PPT OLI ESP User Guide Process Applications e 336 NA2
238. ed either in another OLl component or within CSP Corrosion can be examined for corrosive properties relative to any metal or alloy which the user may select CSP Corrosion like ESP Process is divided into working parts called Modes which are e Chemistry Model e CSP Stability e Summary OLI ESP User Guide Overview e 29 In Chemistry Model the user provides a simple description of the molecular species involved in the chemical system to be simulated The system includes the solution the metal and the titrants which will be used to general pH studies on the solution Once a Chemistry Model is built it can be used for all simulation studies that use this chemistry with this metal In CSP Stability the user enters more detailed information about the solution particularly the temperature pressure and composition The amount of the metal to be studied in relation to the solution unless the metal is specifically present in the solution is not a concern Once the solution chemistry is defined the user can generate different types of phase stability diagrams which describe the behavior of the solution in contact with the metal of interest In Summary the user will be able to receive printed output or export data to another software package OLI ScratchPad and Surveys From within CSP Corrosion the user has access to ScratchPad and Surveys with respect to the stream or solution of interest These facilities allow the user to perform ad
239. ed optimum controller settings were achieved Restart File In order to use the results produced from the first part of the simulation Refer to Dynamic Simulation Applications on page 454 a restart file needs to be prepared Basically this file provides the initial starting conditions for the second part of the simulation by storing the final results predicted by the steady state case The restart file is simply prepared by copying the steady state results file extension ROU to a restart file extension RIN In order to do this the user should exit from the ESP Program After the restart file is prepared the use should re enter DynaChem though ESP and edit the previously defined case input file Case Input Edit In order to activate the previously defined process disturbances and controller settings which do not become operational until the simulation time has exceeded 0 5 hrs the Case Input Time Specification must be modified Time Specification This is achieved by selecting option 2 from the case input option menu The user should then change two parameters Firstly the simulation End Time needs to be increased This is because this second part of the simulation is to start after 0 5 hrs i e at the end of the first part For this example the defined value of 0 5 hrs should be changed to 1 5 hrs Secondly the user should confirm that the case is now to use results from a previous case This case is the recently prepared
240. ed per row of the file The user exits the Insert mode by moving the cursor to the row below the last data entry and pressing the Enter Key The information is then saved by using the Action Key selecting the File facility and choosing the Save option from the displayed menu Exit will also save the data The Delete option of the Mode facility allows the user to delete synonym name information Data is simply deleted by choosing this option highlighting the specific name to be deleted and pressing the Enter Key The user is asked to confirm the data deletion request prior to the item being removed Experimental Chapter This chapter allows the user to enter source e g experimental data sets for species variables which are dependent on temperature or concentration properties The user can tabulate data for specific heat vapor pressure and solubility variables as a function of temperature Activity coefficient and density coefficient interaction parameter data can also be entered as a function of concentration if required Method In order to enter data the appropriate section of the Experimental Chapter must initially be accessed The user then specifies the species for which data is to be defined When specifying either activity coefficient or density interaction coefficients the species must be defined as an pair of ionic compounds On confirming the new data entry the user must define the species phase and quote a reference code for t
241. ed with a keyword namely RATE followed by the reaction equation identification number Note Only one RATE expression can be defined per REAC expression Once the reaction identification number is specified the type of rate kinetics to be considered must be specified Two options are available namely Use of standard rate expressions where the reaction rate is calculated from the forward and reverse reaction rates and the respective equilibrium constants are determined by the Arrhenius equation User defined rate expressions where the reaction rate and any associated variables are defined by the user Each will now be considered in more detail OLI ESP User Guide Chemistry Models e 173 Standard Rate Expressions In this mode the rate of reaction is calculated using a standard rate expression This expression takes into account both the forward and reverse reaction rates the individual species reaction orders and the forward and reverse reaction constants determined using the Arrhenius Equation Example The standard rate expression is best illustrated by means of an example Consider the general equation aA bB cC dD where a b c d are stoichiometric coefficients and A B are reactant species C D are product species The standard rate expression is of the form Rate kara k al ap Vol where Rate Reaction rate OLI ESP User Guide 3 e mol Jr h m nr Ch
242. ee 360 Multi Stage Process Block Applications cccscccccscssssssssscecececessecssaeeeecessessaaeseeeescesseseaeeeseeseeseaae ess 364 Stripper Block amas sto tai aa do A Sater eee ed ote hes doh ean ewes 365 Absorber BlOCK tic A AAA ia 371 OLI ESP User Guide Overview e 10 Solvent SD4 E 1 OI 81 EA PAA EAEE E E PA ar 376 Environmental Process Block ApplicatioNS cccccconooononnnnnnonononannnnnononanonnonnnnnnnnonononnnnnnnnnnnnnnnnnnnannns 390 Reactor Blois E 391 Neutralizer Block conca A and 396 Precipitator Block bt e dt e a Ae di Md si 404 Incinerator Block bro 415 Biotreatment Process Block ApplicatioNS oocccocnnococoonnnnnnonononnnnnnnnnnnnnnonononnnnnnnnononnnnnnnnnnnnnrnnnnnnnn nos 420 Bioreactor CA tds n 420 ESP Control Block Applications ccccccccsssssssccececsssssaneececeesesssnsaesececesseneanaececeesesesnsausececeesenseeeeseneeaes 436 Manipulate Controller ccccccscccessccssscecssececssecesseccsseccsaececssecesseecsaseseaaeceaaececseecessecesseceeauecaeeeeatecsaes 436 Dynamic Simulation Applications cccccccssccccecsssessnsececeeecessesnseeeecesseseaseeeeeesceseeseaseseeeesensseseaeeesesseea 454 Two Stage Effluent pH Control A E e 454 DnaChem Case Input iia dd 455 DynamieSIMU ation 2 td AA AAA AA ee eee 466 Electrolyte chemist Models ici A ta Da a no 473 Electrolyte Chemistry Model With Reaction Kinetics cocccocononoononnncnanononnnononcnnnnnananonnnnncnnanononn
243. eflux rate Total Condenser at the bubble point with fixed reflux ratio ql E IP E Sub Cooled Total Condenser with Fixed Distillate rate and Temperature 6 Sub Cooled Total Condenser with Fixed Reflux rate and Temperature 7 Sub Cooled Total Condenser with Fixed Reflux Ratio and Temperature 8 Decanter Organic Phase removed aqueous phase refluxed to column Condenser types Partial Condenser Default This is the default condenser type A condenser of this type has the distillate as all vapor and the reflux as all liquid In a two liquid case the vapor leaves as the distillate and both liquid phases are refluxed to the column The user must specify an initial enthalpy via the heat exchanger parameter for this condenser to be properly specified Total Condenser at the bubble point with fixed distillate rate The temperature is adjusted such that the vapor liquid ratio is atthe bubble point temperature The distillate is all liquid at the specified rate In the case of two liquids both liquids are considered the distillate The user is required to make an initial estimate of the enthalpy using the heat exchanger parameter for the top stage OLI ESP User Guide Multistage Condenser Types e 592 Total Condenser at the bubble point with fixed Reflux rate The temperature is adjusted such that the vapor liquid ratio is at the bubble point temperature The distillate is all liquid but the refluxed liquid is at a specified rate In
244. em OLI generates a detailed speciation from the user input species for the particular mix of chemicals involved The Sample Manager of the WaterAnalyzer organizes and stores up to 100 samples per WaterAnalyzer Study The data kept in the WaterAnalyzer includes name and date concentration data conditions including temperature pressure density qualities not directly used in the calculations and pH Reconciliation for both electroneutrality and pH is offered Samples can be combined using a user specified weighted average into a composite sample Scratch Pad and Survey calculations can be performed on any given sample with the Sample Manager In the Stream Manager a sample which has been reconciled for electroneutrality can be converted into a stream suitable for use in other parts of the OLI Software This conversion involves mapping the ions in the samples into molecular flows This conversion is don automatically so that OLI equilibrium calculations can be performed on the stream The produced stream is then available for use by other components of the OLI software such as ESP Process or OLI Express The Summary mode of the WaterAnalyzer generates disk or printer reports of the samples and streams in a given study ProChem The ProChem software is OLI s earlier aqueous chemistry simulator package ProChem contains a few facilities which allow certain simulations to be performed which at present cannot be done within other OLI ESP Us
245. emistry Models e 174 mole kr Forward reaction rate constant 3 hr m hr mole k Reverse reaction rate constant 3 hr mehr asab Activities of reactant species unitless r1 r2 Reaction order of individual reactant species normally from experimental data Default is stoichiometric coefficients a b ac ap Activities of product species p1 p2 Reaction order of individual product species normally from experimental data Default is stoichiometric coefficients a b Vol Liquid product volume m The forward and reverse reaction rate constants are determined using the general Arrhenius Equation K A exp E RT 3 mole where k Reaction rate constant hr m hr 3 mole A Arrhenius frequency factor for the forward or reverse reaction and is in EST m hr E Forward or reverse activation energy joule gmole R Universal gas constant 8 314 joule gmole K T Temperature K OLI ESP User Guide Chemistry Models e 175 When specifying a standard rate expression the user must define the Arrhenius frequency factor reaction activation energies divided by the universal gas constant or alternatively the reaction rate directly In addition the user can specify the individual species order coefficients for the forward and reverse reactions if these differ from the stoichiometric coefficients which are the default Data Entry Initially the keyword STD is entered succeeded
246. entering a Reference Code by which the full literature reference is to be identified The code format is at the discretion of the user however OLl recommends that the reference code conventions of year and author be followed This allows organization within the private databanks as well as consistency with existing references Reference pg for reference code syntax On pressing the Enter Key a new reference screen is displayed which can then be edited Method The reference is edited by using the Action Key and selecting the Edit facility In order to insert data the Action Key must be re used the Mode facility selected and the Insert option chosen from the succeeding screen The full literature reference can then be added to the databank The user can save this information by using the File facility Initially the cursor should be moved to the next line succeeding the literature reference and the Enter Key pressed The Action Key is then used the File facility chosen and the Save or Exit option selected OLI ESP User Guide Databook e 135 Guidelines 1 When defining a complete literature reference the user must insure that the respective reference code is defined in the Records facility of the appropriate Databook Chapter Reference on page for further details 2 The Records facility is available in the Species Experimental and Interaction Chapters of the Databook Hence if data is defined in either the Experimental or Inte
247. eports for this tour are shown in Figure 2 6 OLI ESP User Guide Getting Started e 66 Figure 2 6 Stream RECYCLE STREAM ADJUSTED CAUSTIC SALTED STREAM Phase Aqueous Solid Aqueous Aqueous Solid Temperature C 4 0000E 01 4 0000E 01 3 0000E 01 4 0000E 01 4 0000E 01 Pressure atm 1 0000E 00 1 0000E 00 1 0000E 00 1 0000E 00 1 0000E 00 pH 8 9780E 00 1 3667E 01 8 9780E 00 Total mol hr 2 4413E 02 3 5318E 00 2 5429E 02 9 7652E 02 1 4127E 01 Flow Units mol hr mol hr mol hr mol hr mol hr H20 1 9744E 02 2 4545E 02 7 8975E 02 coz 5 6636E 06 2 2654E 05 NH3 5 2087E 01 2 0835E 00 SO2 4 3720E 10 1 7488E 09 OHION 7 7490E 05 4 4218E 00 3 0996E 04 CO3ION 8 1010E 03 3 2404E 02 H30ION 8 0177E 10 1 0599E 13 3 2071E 09 HCO3ION 1 2942E 02 5 1769E 02 HSO3ION 1 7157E 03 6 8629E 03 NH2CO2ION 9 4282E 03 3 7713E 02 NH4ION 6 4531E 01 2 5813E 00 SO3ION 1 1205E 01 4 4820E 01 H2S04 9 2344E 24 3 6938E 23 HCL 4 8388E 15 1 9355E 14 SO3 HSO4ION 3 7615E 09 1 5046E 08 CLION 2 1557E 01 8 6228E 01 SO4ION 8 8327E 01 3 5331E 00 NAOH 8 9661E 15 1 1416E 10 3 5864E 14 NAION 2 2943E 01 4 4218E 00 9 1771E 01 NACL 3 5318E 00 1 4127E 01 OLI ESP User Guide Getting Started e 67 Total g hr 4 9649E 03 2 0641E 02 4 5987E 03 1 9860E 04 8 2562E 02 Volume m3 hr 4 1405E 03 9 5393E 05 4 4288E 03 1 6562E 02 3 8157E 04
248. er Guide Overview e 26 parts of the OLI software Dynamic simulation via DynaChem is the most important example of such a simulation It is envisaged that future releases of the OLI Engine ESP and CSP will incorporate all simulation capabilities of the ProChem programs ProChem components include ElectroChem part of the OLI Engine Package allows for the simulation of the phase separation and intraphase speciation of single stage steady state processes In addition to interphase and intraphase electrolyte equilibria ElectroChem can optionally consider reaction kinetics and or redox and on exchange phenomena DynaChem part of the ESP Package allows for the dynamic simulation of flowsheets of one or more aqueous based process units and streams with or without process control loops OLI Specialty Software Packages The OLI Engine described in the preceding section is required by all of OLI s specialty software packages Currently two such packages are available ESP the Environmental Simulation Program a flowsheet simulation tool which models both conventional and environmental processes from mixers and splitters to steam strippers and biotreators and CSP the Corrosion Simulation Program a corrosion simulation tool which produces real solution phase stability diagrams with coordinates of Eh pH Eh species amounts or user defined The Environmental Simulation Program ESP OLI ESP User Guide Overview e 27 ESP OLI s
249. er process Defining the Monitored Stream Variable A stream to be monitored is first chosen from the streams already defined in the process This is achieved by pressing the lt Enter gt key on the blank Stream Name field Only streams which have been defined can be named in the Sensitivity Block The type of variable to be monitored within the chosen stream is then selected from a list of possible types which include the temperature pressure pH flow or composition of the stream When flow is selected as a monitored stream variable the units basis can be named When composition is selected as a monitored stream variable the phase and units of the composition can also be named In addition the target composition can be named in terms of either the species in the solution e g CACO3 or in terms of the material balance groups in the solution e g CA 2 C 4 or O 2 OLI ESP User Guide Process Modeling e 315 Defining The Sensitivity Parameter A sensitivity block parameter which will be changed parametrically is named by first selecting the process block The process block is selected from a list of process blocks already defined This is achieved by pressing the lt Enter gt key on the blank Block Name field Once the process block is selected the parameters available for that block are listed Parameters include Process Block Absorber BioReactor Clarifier Controller Crystallizer Csplit Exchanger Extr
250. er to determine either the dew point temperature for a particular stream pressure or predict the stream pressure for a sample dew point temperature of interest The software can only determine a dew point if all species in the stream are volatile The user simply must define either the dew point temperature or pressure to be considered A water fraction value of 0 001 to depict the onset of liquid is used by the software Precipitation Point This option allows the user to adjust the composition of one component until another specified component begins to precipitate Both components are selected from a list of species in the Chemistry Model Composition Target This option allows the user to specify the concentration of species ionic or molecular in the phase of interest by varying the amount of an inflow Vapor Target This allows the amount of vapor to be defined in four ways T Vapor Amount P Vapor Amount T Vapor Fraction P Vapor Fraction The ScratchPad offers several Actions including Units Customary selection of units Guess User guess for an Inflow to be varied to achieve the ScratchPad calculation option e g vary CO2ION to achieve target pH value Last Result To view the last scratch pad calculation Flows To peruse the current flowrates of the components OLI ESP User Guide Process Modeling e 267 Guidelines 1 It is advisable to perform an Isothermal calculation of the stream prior to performing an adiab
251. erals which may be formed from hydrothermal melts of ceramics CEMSE This is the mixed solvent version of the CERAMICS databank Private Databanks In addition to the OLI supplied databanks the facility is available for the user to create a private species databank to augment or override species data in the OLI databanks OLI ESP User Guide Overview e 23 Reference Library The databanks can also be used as a reference library for species property information The OLI Databook software provides a high level user interface and allows the user to access the values for physical and thermodynamic property data as well as supporting information such as literature references experimental data data quality i e accuracy etc Chemistry Models The link between the OLI Databanks and the simulation components of the OLI Software is via the Chemistry Model Definition a collection of files which describes a particular chemistry in a concise way A Chemistry Model Definition is created by the user in the Chemistry Models mode of the OLI software The Chemistry Models mode can be accessed from most of the individual OLI components of the software including OLI Express ESP Process OLI WaterAnalyzer and CSP Corrosion In Chemistry Models the user provides a simple description of the molecular species involved in the chemical system to be simulated From this description OLI automatically generates the detailed speciation e g ionic specie
252. erature pressure and relative species content Data Requirement The unit s stream inflow and exit flows must all be given distinct names so that they can be linked to other process units if required One feed stream and a minimum of two exit streams must be defined by the user The inlet stream temperature pressure flow and composition data must be defined or be a product stream from another Process Block Additionally the split outlet stream fractions or flows must be defined OLI ESP User Guide Process Modeling e 276 Unit Parameters The stream outlet fractions are defined using the Action Key and then by selecting the Parameters facility The outlet fractions may be defined on one of a variety of bases e g mole fractions flow etc which are then automatically normalized by the software such that the sum of the outlet fractions is equal to 1 Unit Configuration This facility allows the user to add or delete extra outlet streams from the unit and is accessed via the Action Key and then selecting the Config facility An additional five exit streams may be defined if required Guidelines When additional streams are to be added the user must first insure the minimum data requirements for the unit are specified prior to using the Config facility Component Split Unit This is a conventional process unit which allows up to a maximum of 7 inlet streams to be divided into two exit streams one of which contains user defined spe
253. ered Data Requirement A minimum of one liquid stream entering the top of the column and one vapor stream entering the bottom of the unit must be specified The respective feed stream temperature pressure flow and composition must be defined by the user or be a product stream from another Process Block When defining the feed stream the temperature and pressures of each stream should be such that the species components reside in the correct phase for the respective stream The column exit vapor and liquid streams must be named in addition to various column parameters Column Parameters The column operating parameters are accessed using the Action Key and selecting the Parameters facility Five options are available Pressure Profile This option allows an accurate pressure profile to be specified This is done by specifying top and bottom stage pressures taking the reboiler and condenser into account If only one stage pressure is given a zero pressure drop is assumed through the column Column Estimates This option allows stage operating temperatures vapor distillate and liquid reflux flow estimates to be specified The estimates for top and bottom stage temperature as well as vapor distillate and liquid reflux flowrates must all be specified by the user The Quit or End Key is used to change displays Spec Controls This function is optional and allows the user to manipulate parameters e g heat exchange duty to meet specificati
254. ernst Planck equation and Poisson equation are used to describe the electrolyte fluid in the liquid film The user can choose to use the film discretization method by specifying the number of films regular mass transfer limited column if the number of film is set to 1 7 8 Column Configuration Additional column parameters can be defined via the Action Key and selecting the Config facility Five options are available Feed Streams This function is optional and allows the user to specify up to 8 additional feed streams to the column OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 580 Product Stream This function is optional and allows the user to specify up to 8 additional product streams from the column Condenser Reboiler This option allows the user to delete or insert these respective units from to the column Initially the process block does not include the two heat exchanger units Pumparounds This function is optional and allows the user to specify side stream pumparounds if required Pumparounds must be from a lower to a higher stage of the column and the flowrate must be defined Guidelines 1 When defining feed stream compositions and column operating parameters the Enter Key must be pressed after every data entry even if it is zero If this is not performed the data entry is not saved 2 When defining column parameters a zero liquid reflux i e distillate rate should be defined This is because the d
255. escribe ion ion interaction parameters and are used to determine the activity coefficients in the aqueous phase Density Coefficients These describe ion ion interaction parameters and are used in aqueous density calculations OLI ESP User Guide Databook e 80 Pitzer Coefficients These describe certain ion molecule and molecule molecule interactions and are used in activity coefficient equations If they are entered they are used in the calculations SRK Coefficients These are interaction parameters used in the Kabadi Danner extensions for the calculation of fugacity coefficients in the Soave Redlich Kwong SRK Equation of State Literature Chapter The Literature Chapter contains the references for the information stored in both the Species Chapter and Experimental Chapter of OLI Databook It is divided into four sections References Equations Material Codes and lon Codes References In the Reference Section the user can access all the literature references used in the OLI Software these are indexed with a reference code The user can determine the reference code for a particular reference when using the Experimental Chapter of the Databook References are organized by year and by first and second author Equations The Equations Section of the Literature Chapter contains the equations used in the various temperature and concentration relationships also indexed by a code It must be noted that these equations are for docume
256. etes the Block Parameters definition The format of the process block display Process Analysis Define The process definition should be saved and the case executed using the Process Analysis mode of ESP OLI ESP User Guide Process Applications e 393 Summary On completing the Process Analysis a copy of the results can be requested using the Summary mode The output at the end of this section summarizes the process for this example The streams for the Reactor Block shown on an ionic basis STREAM FEED TO UREA HYDROLYSIS FROM Temperature C Pressure atm pH Total mol hr H20 CO2 NH3 NH2 CONH2 OHION HCO3 ION HION NH2 CO2 ION NH4 ION CO3 ION OLI ESP User Guide 68 054 7 0311E 06 10 543 6 8965E 04 1 1265E 04 19878 1 0251E 10 5 9853 Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction SOLId fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Tonic Strength Process Applications e 394 LOS Ta 1 8192E 03 5 9904E 06 35130 20 592 6 7875 STREAM TO FROM Temperature C Pressure pH Total mol hr H20 CO2 NH3 NH2 CONH2 OHION HCO3 ION HION OLI ESP User PRODUCT UREA HYDROLYSIS atm 71 450 4 3576E 06 10 446 3 1041 2 2623E 04 10133 1 0205E 10 Guide NH2 CO2 ION NH4 ION CO3 ION Total g hr Volume m3 hr Enthalpy cal hr Vapor fract
257. ey re select Recycle and then select Tear Stream Guess e Enter the following Tear Stream Guess Temperature Pressure Total Flow H20 NH3 co2 HCL NACL NAHCO3 NA2CO3 NA2504 NH42504 40 00 1 000 213 19 186 74 0 33096moles 0 00185moles 0 00058moles 25 0880moles 0 00521 moles 0 02331 moles 0 46092 moles 0 42233 moles C atm mol hr moles Note Any inflows not mentioned should be left blank 7 The values for this guess were determined from a previously converged case This guess will speed up the execution of the process OLI ESP User Guide Getting Started e 65 Press lt End gt when done e Continue to press lt End gt till the cursor is on the WORKING WITH WHICH ANALYSIS AREA menu Position the cursor on Calculate and press enter Unlike the previous tours this tour will recalculate many of blocks as the program attempts to converge the recycle in other words to make the values in the recycle loop consistent between successive iterations This may take several iterations to complete Examining the Process e From the WORKING WITH WHICH ANALYSIS AREA menu position the cursor on Process Stream Results and press enter e Determine if any solids have formed in the stream SALTED STREAM e What is the flowrate and pH of the RECYCLE STREAM e How much ADJUSTED CAUSTIC was required Was this amount different from the non recycle case The stream r
258. f a reboiler unit i e the column must have two phases flowing to and from every stage 5 When defining a stripper unit an all liquid feed stream must be specified entering the top of the column and the stripping vapor must enter the bottom of the unit 6 When defining stripper column parameters a zero liquid reflux i e distillate flow must be made This is because the distillate flow exiting the unit must only exist in the vapor phase 7 All column stages are numbered from bottom to top 8 Ifa feed stream contains both a vapor and a liquid phase the liquid goes to the feed tray specified by the user and the vapor goes to the stage above OLI ESP User Guide Process Modeling e 284 Absorber Unit This is a multi stage conventional or environmental process unit which allows species in a vapor feed to be absorbed by a countercurrent liquid stream The unit can hold up to a maximum of 50 stages and up to a maximum of 10 feed and 10 product streams When this block is selected the user can choose either an electrolyte column or a non electrolyte column if a non electrolyte model was created In the case of an electrolyte column an aqueous phase must be present in every liquid stream The liquid feed and or liquid product can contain both an aqueous and nonaqueous liquid phase or just an aqueous phase alone In the case of a non electrolyte column there is only the non electrolyte liquid phase electrolyte chemistry is not consid
259. f required controller response dead time output limits and output factors may be defined Time Print And Save Specifications In order to complete the dynamic simulation definition the user must specify additional calculation parameters OLI ESP User Guide Dynamic Modeling e 525 Time Specification This specification defines the frequency of calculation and the total calculation time for the simulation The frequency of calculation or time increment relates to the frequency a packet of mass energy is to be considered moving through the system For each time increment the packet of mass energy properties and conditions are calculated The total calculation time relates to the total duration of the process simulation Both these specifications are achieved using keywords TINC and TEND respectively Print Specification The Print Specification is used to define the frequency of storing results generated during a simulation This is advantageous for long time consuming simulations as it allows the user to view data for every 20 calculation steps for example rather than for every calculation time increment The Print specification is also used to set the simulation to an interactive working mode and produce hard copy graphical plots of the process parameter variations with time if required Save Specification At any point during a simulation the process can be stopped the results saved and the process restarted from the prev
260. f the species exists in the PUBLIC databank the data is displayed Otherwise lonxEntry prompts for the thermodynamic properties of the species Data is stored in a user specified databank All SOL species must be defined and stored in a user specified databank called a Private databank if they do not already exist in OLI s databanks lonxEntry prompts for the name of the private databank and creates it if necessary Sorption Interaction Parameters Given ions A and B and medium XX by definition the ion exchange equation is reactants products AXXSOL BION BXXSOL AION The data needed to support this reaction includes the coefficients of the Log K equation and the AIJ AJI and D values for the Three Constant Margules model which is used for the solid solution activity coefficients OLI ESP User Guide Chemistry Models e 207 The Log K equation is Log K prod reac C1 C2 T C3 T C4 T 2 where T Temperature in Kelvin A Three Constant Margules model is being used for OLI s solid solution activity coefficient model For the Three Constant Margules model supplying the number of constants determines the rigor of the model of Margules Constants Rigor 0 Ideal Solution no interactions 1 Regular Solution AIJ AJI 2 2 term Margules 3 3 term Margules Regression is the most commonly used technique to determine the SORPTION interaction parameters The data needed for regression is based on the nature of the exper
261. facilities are described below Output This facility allows the user to select the destination of the summary report The results can be sent to printer or to a disk file The required output destination is selected using the Arrows and Enter Key If the results are sent to disk the file name is the same as that specified for the process during Process Build and the file extensions is LIS Units This facility allows the user to specify the units in which results are produced in the summary report The results can be produced in Sl METRIC or ENGLISH equivalent units or alternatively the selection of USER allows the customization of a set of units to meet specific requirements The required units are selected using the Arrow Keys and Enter Key OLI ESP User Guide Process Modeling e 331 Options This facility allows the user to select the species type and distribution for stream results Species concentrations can be expressed on an ionic or molecular component basis and can be shown as a total flow or by their respective physical phase distributions Four options are available Total species flows molecular basis Total species flows ionic basis Phase molecular flows Ag Vap etc Phase ionic flows Aq Vap etc A selection is made from this list using the Arrow Keys and Enter Key Guidelines When selecting summary report requirements the report parameters initially displayed are not updated until the user exits from
262. fault stepsize for the first iteration is 1 The default for subsequent iterations is 50 for general process variables 20 deg C for temperature 25 for duty Max Iterations The number of iterations can be changed from the default of 20 iterations Not Converged Rule The default rule in ESP for non convergence is to stop execution This rule can be changed to continue execution Return To Block The block to calculate as the next block after the Controller can be named OLI ESP User Guide Process Modeling e 312 Tolerances The tolerance for convergence for the stream specification can be changed from the default Current defaults include Temperature 0 01 C Pressure 0 001 Atm pH 0 001 Flow 1 0E 05 relative Composition 1 0E 05 relative Guidelines 1 Avoid trying to control a variable which is discontinuous For example avoid trying to reach the saturation point of a solution with respect to a solid 2 When using a controller within a recycle stream loop the tolerance of the controller may need to be adjusted A tolerance which is too loose may cause problems converging the recycle stream 3 When using a controller with the bioreactor the bioreaction constants must be set in the bioreactor itself in order to use the constant as a block parameter 4 ESP Process now allows for controlling and tearing the same stream Feedforward This is an ESP Control Block which allows the measured value of a stream property o
263. ficiencies OLI ESP User Guide Process Applications e 389 Efficiencies are all 1 0 Environmental Process Block Applications This chapter describes in detail specific applications for the environmental Process Blocks available in ESP Process The procedure for defining each block is described and the results produced by the Summary mode are included for reference The Environmental Blocks applications described in this chapter are Reactor Neutralizer Precipitator Incinerator This process block is being used to simulate the isothermal hydrolysis of urea from aqueous ammonia and carbon dioxide The chemical kinetics of the reaction are described by the Arrhenius Equation which is specified in the Chemistry Model This process block is being used to simulate the two stage neutralization of an effluent using sulfuric acid The acid dosing requirements are determined and the process is further modeled dynamically to predict process control performance Reference Dynamic Simulation Applications on page 454 for further details This process block is being used with a Separate Block to simulate the precipitation and removal of selected metals from a waste effluent using sodium hydroxide The caustic requirements are determined for final aqueous metal concentrations This process block is being used to burn a waste organic vapor stream using an excess air stream The Chemistry Model includes selected species chemical equilibria
264. fined by the user or said stream must be a product stream from another process block Unit Parameters This facility is accessed using the Action Key and then selecting the Parameters facility The parameters available are as follows Parameter Value Comment Compressor Turbine type isentropic or polytropic Must provide Outlet Pressure User Must provide Isentropic Efficiency User 0 0 to 1 0 Default 0 72 OLI ESP User Guide Process Modeling e 280 Mechanical Efficiency User 0 0 to 1 0 Default 1 0 Polytropic Efficiency User 0 0 to 1 0 Default 0 72 Unit Configuration This facility allows the user to add or delete extra feed streams to the unit and is accessed via the Action Key and then selecting the Config facility An additional six inlet streams may be defined if required Guidelines When additional streams are to be added to the unit the user must first insure the minimum data requirements for the unit are specified prior to using the Config facility Multi Stage Process Blocks This section contains detailed specification requirements for multi stage process blocks available in ESP Generally these process units are columns towers The process units available are e Stripper e Absorber e Extractor The unit to be specified is selected from the display using the Arrow Keys and then the Enter Key Additional column specification facilities are available via the Action Key and then by selecting the Parameters and Conf
265. fs 5 values up to 13 characters separated by blanks lt Form 2 gt CP Heat capacity coefs 5 values up to 13 characters separated by blanks lt Form 2 gt SOLU Solubility coefs 5 values up to 13 characters separated by blanks lt Form 2 gt EQUA Equilibrium equation up to 80 characters enclosed in S S PHASE AQUEOUS GREF Free energy of formation ref up to 13 chars lt Form 1 gt HREF Enthalpy of formation ref up to 13 characters lt Form 1 gt SREF Entropy ref up to 13 characters lt Form 1 gt CPREF Heat capacity ref up to 13 characters lt Form 1 gt VREF Volume ref up to 13 characters lt Form 1 gt ZRAC Rackett Z value up to 13 characters lt Form 1 gt CHARGE lon charge real number IONTYPE lon type integer code HTYPE Helgeson ion type integer code OLI ESP User Guide Databook e 112 IONCODE STYPE KFIT HKF EQUA BINT SPR PHASE GREF HREF SREF CPREF VREF TRN RHO KFIT TTR HTR SOLID lon code integer see literature chapter Solubility indicator O or 1 Kfit coefs 5 values up to 13 characters separated by blanks lt Form 2 gt Helgeson coefs 7 values up to 13 characters separated by blanks lt Form 2 gt Equilibrium equation up to 80 characters enclosed in S S Binter Parameter up to 13 characters lt Form 1 gt Radii 6 values up to 13 characters lt Form 1 gt Fre
266. ftware assumes a default value for that particular variable These default values are assumed to be zero for the reaction rate constants Arrhenius factors and activation energies divided by the universal gas constant For the species reaction order coefficients the reaction stoichiometric values are assumed In order to complete the standard rate expression definition the reaction temperature and initial reactant molalities are included in the process stream composition definition This is performed in the Process Build facility of ESP Process Reference the Process Modeling section for further details Example This description on how to define a chemical reaction can be summarized with a simple example Consider the general equation aA bB cC dD where a b c d are stoichiometric coefficients The rate of reaction is expressed by OLI ESP User Guide Chemistry Models e 177 Rate Kf A B Kr C D where Kf 7 6 x 10 exp 8106 RT Kr 5 2 x 10 exp 7300 RT then the user defined RATE section will be of the form RATE1 STD AF 7 6D 09 BF 975 i e BF 8106 8 314 ER1 0 5 ER2 0 7 AR 5 2D 09 BR 878 i e BR 7300 8 314 EP2 0 3 END Note f user defined data is entered onto more than one line of the Model Definition file the key symbol must be inserted at the start of each additional line of data If this symbol is not included the software does not recognize the additi
267. g Figure 2 1 e You may skip the Defining the Chemistry Model section if you have previously developed and have saved the NEUTRAL1 chemistry model You thus simply select Chemistry Model and press lt Enter gt then select NEUTRAL1 and press lt Enter gt and then press lt ESC gt e Stop following the original tour when you get to the Describing the Neutralizer Block Describing the Manipulate Block e Now select New Block and press lt Enter gt Then from ESP Control Blocks select Manipulate e You should now see a schematic for the Manipulate block For the name of the block type in CAUSTIC MANIPULATE When using control manipulate blocks it is generally recommended that the type of the block in this case Manipulate be included in the name This makes identifying the block from a list of blocks easier Manipulate blocks are very simple in operation Either the total flow of the inlet stream is multiplied by some factor or a specific component in the stream is multiplied by a factor This factor can be controlled by a Controller Block Enter the name CAUSTIC REAGENT on the inlet stream The conditions of this stream can be found in Figure 2 1 OLI ESP User Guide Getting Started e 55 e On the outlet stream enter the name ADJUSTED CAUSTIC Again it is a good idea to name the stream in a manner which indicates that a Manipulate block has acted on the stream e Press lt Enter gt after naming the outlet stream A blue
268. g the Config facility 3 Systems with difficult chemistry i e multiple phases multiple solids may have problems in converging this process block If the block does not converge a Precipitator can be alternately simulated by using a Mix Manipulate and Controller block See Chapter 3 Process Applications ESP Control Block Applications Manipulate Controller for an example of this configuration Incinerator Unit gt This is an environmental process unit which allows Non electrolyte species to be incinerated either adiabatically or isothermally Data Requirement A minimum of one feed stream to the unit must be named and its temperature pressure total flowrate and composition data should be specified by the user or be the product stream from another Process Block Note that the oxidation vapor stream composition i e the air being used to burn the feed must also be included as part of the feed stream s definition The waste stream exiting the unit must also be identified Unit Parameters The mode of unit operation adiabatic or isothermal and the unit hold up volume must be specified by the user This is achieved using the Action Key and selecting the Parameters facility The unit can operate adiabatically or isothermally one of which must be selected For isothermal operation the incinerator operating temperature must be supplied by the user Unit Configuration This facility allows the user to add or delete extra in
269. hange the default tolerances that determine when a case has converged Convergence Parm Allows adjustment of the Wegstein theta recycle parameter Convergence Method Wegstein The traditional method of converging a recycle loop Newton This method perturbs each material balance group and Temperature pressure and flow to obtain a matrix of derivatives This allows for a slope like technique to converge a recycle stream This is very useful when the Wegstein method seems to be unstable OLI ESP User Guide Process Modeling e 330 If the user selects the Calculate facility without having chosen the tear stream the user is placed within the Recycle facility to select the tear stream Restart This facility gives the user the option of initializing a recycle stream or a Multi stage process block with the results from the previous case run Summary A hard copy of the results produced from Process Analysis can be produced using the Summary mode of ESP Process The results can be printed or stored in a disk file in a variety of units Planned facilities for the Summary Mode include the ability to export data and the ability to plot Method On accessing the Summary mode a report is displayed summarizing the process report output parameters The report output destination results units and stream option type are all displayed All of these settings can be changed using the Action Key and selecting the appropriate facility The available
270. hapter specific and are noted accordingly OLI ESP User Guide Databook e 83 Search By Databook Catalog A facility is available for the user to obtain either a complete listing or class of species listing for compounds contained within a specific databank From the listing the specific species of interest can be chosen and the data displayed Method Initially when using OLI Databook the user must specify which databank is to be opened i e PUBLIC GEOCHEM LAB LOWTEMP CORROSION followed by the appropriate Databook Chapter to be used in the data search A listing of the chemical species contained within the databank can be produced by using the Action Key and then choosing the Catalog facility On choosing this Catalog facility species listings can be produced on either an inorganic organic or on an entire species basis Alternatively a species search can be carried out on a selected element basis This option allows the user to select particular chemical elements of interest from the periodic table From this selection a species index list is displayed showing all the databank compounds containing the specified elements with the phases for which data exists From the index listings displayed the user can determine if a particular species is included in the specified databank This can be time consuming especially when listing PUBLIC Databank species and more efficient search methods are available to the user Catalog Views
271. he Literature Chapter contains the following types of data e References e Equations e Material Codes e lon Codes Method Initially the databank to be searched e g PUBLIC GEOCHEM must be specified followed by the Literature Chapter on the succeeding screen Note When using the LAB Databank the Literature Chapter should not be accessed The user must then specify the particular section to be accessed i e References Equations Material Codes lon codes Each section is now discussed in more detail References Section OLI ESP User Guide Databook e 92 This section contains listings of the references used in OLI data and are indexed using a short reference code Short Reference Code The code consists of two digits or three if the year is before 1900 representing the last digits of the literature s year of publication followed by three characters maximum which are normally the first three letters of the principal author s last name For literature produced by co authors the first two surnames are summarized separated by a symbol e g 11aaa bbb If an author has more than one reference for a given year the references are numbered with a suffix counting from 1 e g 90RAF1 Types of Searches When using the References Section the user can perform a specific or general literature search A general search can be carried out either by literature publication year or by author surname A specific search is performe
272. he block does not converge a Crystallizer can be alternately simulated by using a Mix Manipulate and Controller block See the Process Applications chapter for an example of this configuration Saturator Unit This is a conventional process block which allows for the creation of a single product stream which is saturated with respect to a user specified solid Up to six conventional feed streams can be specified together with a single product stream In addition to the conventional feed streams one additional feed stream must be specified This additional feed stream will have its flow rate adjusted by the unit calculation to assure saturation of the product stream with regard to the user specified solid The resulting phase separation and speciation within each phase of the product stream is computed Data Requirement The unit s stream inflows and exit flow must be given distinct names This enables streams and units to be recognized and linked together when building a complex process A minimum of one conventional feed stream and one additional adjustable feed stream together with their conditions must be defined by the user If the feed stream is not defined it must be a product stream from another process block The adjustable feed stream must be an inlet stream to the process Also the chemistry model used for this block must contain solids Unit Parameters This facility is accessed using the Action Key and then selecting the Paramete
273. he data Phase Reference OLI ESP User Guide Databook e 130 This is achieved by using the Action Key and selecting the Edit facility The Action Key is then re used and the Mode facility chosen From the succeeding screen the Insert option is selected The user can then enter the required species phase and reference code data The phase must be defined as either Solid Aqueous or Vapor The reference code format is at the discretion of the user however the format described in on page is recommended Both items must be entered by the user otherwise species experimental values cannot subsequently be defined The entry is saved by using the Action Key selecting the File facility and choosing the Save or Exit option Experimental Data In order to include experimental data the following procedure needs to be performed Initially the user should highlight the Phase Reference Code which has previously been defined and then use the Action Key and select the View facility From the succeeding menu the Data option is chosen This then displays a new screen into which the information of interest is entered Data Entry The data is edited by using the Action Key and selecting the Edit facility The Action Key is then re used and the Mode facility chosen The user can then specify if data is to be inserted or deleted On selecting the Insert option the data can then be entered into the file under the appropriate displayed heading
274. he displayed species information This is achieved by using the Action Key and selecting the Edit facility The relevant information is then inserted adjacent to the appropriate software keyword identifier Complete keyword descriptions for this chapter can be referenced in on page OLI ESP User Guide Databook e 122 The entered data is saved by using the Action Key selecting the File facility and choosing the Save or Exit option on the succeeding menu For convenience the entry of a new aqueous complex is made convenient and is described under below Minimum Data Required When specifying species data which is to be used in OLI s thermodynamic calculations a minimum amount of information must be specified by the user Some items need to be defined regardless of which species phase is to be considered while other items are phase specific The data items for each chapter section include General Information Software Keyword Data Description FORM Empirical formula MOLW Molecular weight MATC Species elements material codes defined in Literature Chapter STOI Stoichiometry of species material code elements Aqueous Phase Data Software Keyword Data Description OLI ESP User Guide Databook e 123 GREF Gibbs free energy of formation HREF Enthalpy of formation SREF Reference state entropy Software Keyword Data Description CPREF Reference state heat capacity HKF Helgeson coefficients determined by ESP Estimate ZR
275. hemistry Model e Express Calculate e Summary In Chemistry Model the user provides a description of the molecular species which are involved in the chemical system to be simulated From this description OLI automatically generates the detailed speciation e g ionic species in the aqueous solution the interphase and aqueous speciation equilibria reactions and the required physical and thermodynamic property information for the particular mix of chemicals involved In Express Calculate the user has access to ScratchPad and Surveys the single and multiple point equilibrium calculation facilities of the OLI Software Isothermal adiabatic bubble and dew point and composition and vapor fraction calculations are available through ScratchPad Surveys available include temperature pressure composition and pH In Summary OLI Express generates disk or printer reports of the stream including the results of the latest ScratchPad or Surveys calculation WaterAnalyzer The WaterAnalyzer like the rest of OLI s software components is further divided into parts called Modes which are OLI ESP User Guide Overview e 25 Chemistry Model Sample Manager Stream Manager Summary In Chemistry Model the user provides a simple description of the ionic and neutral species upon which the input description will be based The titrants which will be used in pH reconciliation or in a pH survey of the sample are also defined as neutral species to the syst
276. hen additional streams are to be added the user must first insure the minimum data requirements for the unit are specified prior to using the Config facility 2 The reagent stream must be a process entry stream That is the reagent stream cannot be a product from another process block or be a recycle stream 3 A guess for the flowrate of the reagent stream is required 4 Systems with difficult chemistry i e multiple phases multiple solids may have problems in converging this process block If the block does not converge a Crystallizer can be alternately simulated by using a Mix Manipulate and Controller block See Chapter 3 Process Applications ESP Control Block Applications Manipulate Controller for an example of this configuration Precipitator Unit This is an environmental process block which determines the flow of precipitating reagent necessary to achieve a specified aqueous ionic species concentration Currently the concentration is specified based on actual species in solution Future versions will allow specification of concentration on an elemental or on a total dissolved solids TDS basis Data Requirement A minimum of two feed streams must be named along with their respective temperature pressure total flowrate and composition data The user must define the state of the reagent stream while the feed stream s can be defined by the user of be a product stream from another Process Block The precipitating reagent
277. hen be generated in the normal manner Reference beginning on page for further detail A common error which is detected during the Chemistry Model definition step for ion exchange models involves the number of equilibrium equations which are found in the databank It is the user s responsibility OLI ESP User Guide Chemistry Models e 209 first to include Sorption interactions for at least NION 1 sets of interactions and then to insure via the Reverse facility if necessary that each of these equations begins with a unique SOL species name The Exchange Section During Chemistry Model definition when SOL species are present an EXCHANGE Section is included in the Model Definition to indicate ion exchange The equations used in the EXCHANGE section are the same equations which are entered in the sorption data of lonxEntry These equations can be viewed by using the Sections facility once a Model Definition is made Non Electrolyte Model As noted earlier the user has the option of preparing a Non Electrolyte model Reference pg If required the Non Electrolyte Model Definition file can include a liquid phase and or vapor phase reaction section Equilibrium and or kinetic type reactions can be specified for either or both phases This facility can be used to model nonaqueous liquid phase and vapor phase chemical systems Specific examples of its application include rate limited reactions for organic tower units and equilibrium reac
278. hm cm 0 0 E Con cm2 ohm mol 0 0 Tonic Strength 0 0 For this example the Incinerator Block is used to combust a waste vapor stream involving species equilibrium The Chemistry Model for this example is described in Non Electrolyte Chemistry Model With Selected Species Equilibrium on page 513 of this section Process Summary The process involves a multi component organic vapor stream being combusted in an isothermal incinerator using an excess oxidation vapor stream Process Build On naming the process block e g INCINERATOR the feed stream to the block is named e g WASTE GAS and its composition specified The feed properties are Temperature 1700 F Pressure 14 7 psia Flow 100 Ibmol hr OLI ESP User Guide Process Applications e 415 H20 33 CH4 16 5 C2H6 16 5 C3H8 16 5 C4H10 16 5 BENZENE 1 On specifying the feed stream composition the block exit stream is named e g PRODUCT GAS Parameters The block operating conditions are specified after naming the exit stream This is achieved via the Action Key and selecting the Parameters facility For this example an isothermal incinerator is to be modeled operating at the following conditions Parameter Value Vapor Hold up Volume 3000 ft Temperature 2300 Deg F The Block Parameters specification is now complete Configuration For clarification purposes the oxidation vapor stream is included as an additional feed to the reactor This is achieved
279. hr H20 0 903 H2504 0 097 The feed stream entering the side of the block is then named e g EFFLUENT and its properties defined The effluent properties are Temperature 23 C Pressure 1 0 atm Total Flow 5 55 x 10 mol hr H20 55 509 H2504 2 04 x 10 OLI ESP User Guide Process Applications e 396 NA2CO3 7 5x 10 CAOH2 6 5 x 10 CASO4 7 0x 10 MGCL2 1 5x 10 MGNO32 1 3 x 10 NACL 0 200 NAOH 0 212 On specifying the feed stream composition the block exit stream is named e g INTERMEDIATE Parameters Block 1 The pH operating point of this first neutralizer is then specified using the Action Key and selecting the Parameters facility The Fix pH option should be chosen and an operating value of 11 0 specified This completes the process definition of the first Neutralizer Block The format of the process block display is Neutralizer MIX1 Process MIX Model Define Neutralizer 37 3H2S04 1 INTERMEDIATE OLI ESP User Guide Process Applications e 397 The user should save this definition and then select the New Block option on the following screen The Environmental Blocks should be selected and the Neutralizer Block selected from the displayed menu Process Build Stage 2 Initially the block should be named e g NEUTRALIZER 2 and then the acid dosing stream entering the top of the block identified e g 37 H2504 2 which has the same composition as 37 H2S04 1 and its composition specified Th
280. ic framework This is a multi stage conventional or environmental process unit which allows countercurrent liquid liquid extraction to be simulated The unit can hold a maximum of 50 stages 10 feed and 10 exit streams When this block is selected the user can choose either an electrolyte column or a non electrolyte column if a non electrolyte model was created In the case of an electrolyte column one of the two liquid streams is aqueous In the case of a non electrolyte column both liquid streams are nonaqueous electrolyte chemistry is not considered Data Requirement A minimum of one aqueous feed stream must be defined entering the top of the column and the solvent stream entering the bottom of the unit The respective feed streams temperatures pressures flows and compositions must be specified or be a product stream from another Process Block and the unit outflows named Additionally various column operating parameter information must be specified by the user Column Parameters The column operating parameters are accessed using the Action Key and selecting the Parameters facility Five options are available Pressure Profile This option allows an accurate pressure profile to be specified This is done by specifying top and bottom stage pressures taking the reboiler and condenser into account If only one stage pressure is given a zero pressure drop is assumed through the column Column Estimates This option allows stage o
281. ical Up to 100 samples can be stored in one WaterAnalyzer block Samples can be combined into composite samples using weighted averaging Water Sample Identification Sample Name Initially the sample to be analyzed must be identified with a name This is achieved by highlighting New Sample on the display and pressing the Enter Key The sample can then be identified with a name between 1 12 characters in length Blanks are not allowed in sample names Sample Date On pressing the Enter Key the user is prompted to specify the sample date This requirement is optional but is helpful when identifying multiple samples to be analyzed If no date is entered the date the sample is entered into the WaterAnalyzer is used Water Sample Data After specifying the sample date the user can define the aqueous ionic species composition for the sample A variety of information can be defined including species compositions specific OLI ESP User Guide ToolKit e 230 qualities of the sample i e total dissolved solids biological oxygen demand etc sample conditions i e temperature pressure etc and sample pH value Each will now be considered in detail Sample Concentration In this section the user can specify concentrations for species previously defined in the Chemistry Model Definition inflow listing Cations Anions The ionic species concentrations for the Lab Entry Chemistry Model inflows are defined in this section The c
282. ich the equation is accurate In order to determine the selected variable value for a specific function quantity within the quoted range the user simply enters the required quantity and presses the Enter Key The corresponding variable value is then displayed Internal calculations are performed in SI units but data can be entered and displayed in units preferable to the user by using the Units option of the Action Key prior to choosing the Evaluate function Reference on pg The Species Chapter data review procedures are summarized in the schematic diagram on page Synonym Chapter Data Review This chapter does not include any specific review facilities For further information on general facilities refer to on page Experimental Chapter Data Review Two important review facilities are available in the Experimental Chapter View Allows the user to determine full literature references display the experimental data in tabulated format the quality accuracy of the data and the last modification date of the information OLI ESP User Guide Databook e 101 Plot Display the experimental data in graphical format View The View option provides full literature references tabulated experimental data values the quality of the data and the last modification date of the information To use this facility the user must first highlight the short code reference for the data set of interest and then press the Action Key a
283. id may be split as a total solid or differentially split by individual solid species Split a Conventional Process Block which allows a stream to be split into required outlet flow fractions or specified flowrate for one of the streams There are two types of splits currently supported They are Flow Split This split allows a single inlet stream to be divided into 2 7 outlet streams all with the same temperature pressure and relative species content Component Split This type of split allows between 1 7 inlet stream to be divided into 2 outlet streams one of which contains the required species component fractions Stripper a Multi stage Environmental or Conventional Process Block allowing species in a liquid feed to be removed by a countercurrent vapor stream Conventional column capabilities are included such as multiple feeds condenser reboiler side streams pumparounds specification control and stage efficiencies OLI ESP User Guide Process Modeling e 273 Xcrystallizer a crystallization process unit which models the mass and energy balance of a simple crystallizer The crystallizer may be a cooling type evaporation and vacuum type a dilution and reactive type or a combined type One feed stream is required and a feed addition stream is optional The vapor outlet stream is also optional The liquid outlet stream is a slurry containing both liquid and solid Logical Block Divisions The process blocks can be divided
284. ide Description Last modification date of the data Acentric factor Critical temperature Critical pressure Critical volume Normal boiling point of the pure liquid Coefficients for determining the pure component vapor pressure as a function of temperature maximum of 5 coefficient entries Reference state Gibbs free energy of formation Reference state enthalpy of formation Reference state entropy Reference state heat capacity Databook e 76 CP SOLU EQUA KFIT Coefficients for determining heat capacity as a function of temperature maximum of 5 coefficient entries Coefficients for determining the binary solubility of the species in water as a function of temperature maximum of 5 coefficient entries Vapor Aqueous equilibrium equation Coefficient for predicting VLE constant as a function of temperature maximum of 5 coefficient entries Solid Phase Information Keyword DATE RHO GREF HREF SREF VREF OLI ESP User Guide Description Last modification date of the data Coefficients for determining pure solid density as a function of temperature maximum of 5 coefficient entries Reference state Gibbs free energy of formation Reference state enthalpy of formation Reference state entropy Reference state volume Databook e 77 CPRE Reference state heat capacity EQUA Solid Aqueous equilibrium equation MELT Pure solid species melting point KFIT Coefficients for determin
285. ies Via the Periodic Table e You can now enter a particular Species Name Let us suppose that we do not remember the name of the species we are seeking and all we remember is that the species we are looking for contains both calcium Ca and sulfur S The next step should be to press lt F10 gt the Action Key The Action Key is used throughout the OLI Software as the means of reaching the Action Bar The first field on the Action Bar Search will now be highlighted At this point press lt Enter gt to select Search e A pull down menu will now present a series of Search options Use the down arrow to highlight the Periodic Table as the Search option Once this is done press lt Enter gt and the periodic table will be displayed You may also see CSP Corrosion if licensed and the OLI Databook which is included in all licensed versions OLI ESP User Guide Getting Started e 38 e Using the Arrow Keys to move around highlight Ca and then press the lt Space Bar gt to select Ca Next highlight S and then press the lt Space Bar gt to select S Once this is done press lt Enter gt and the search will be done e At this point you will see a display of all species containing both Ca and S Use the down arrow to highlight CaO3S Ca03S is Calcium Sulfite Press lt Enter gt to access information stored in OLI Databook for this species Looking at the Information Stored for Calcium Sulfite e We now see that there is General Info
286. ification If required a valve can be installed in a connection Node to restrict the flow of mass energy through the Node during a time increment A valve is identified with the keyword VALVE followed by an identification number and its location is defined by its downstream node DNODE in which the valve is to be situated e g VALVE3 DNODE 1 OLI ESP User Guide Dynamic Modeling e 522 Valve Capacity The maximum flow through the valve is specified as the valve capacity It is defined by equating the flow rating to the keyword CV e g CV 20 Valve Stem Position The actual flow through the Valve is determined by the fraction of which the Valve is open This fraction is known as the valve stem position and has a value between O and 1 The stem position may be set by the user for manual valve operation and is achieved by equating the valve open fraction value to the keyword VOPEN Alternatively the user can manually alter the valve stem position while the dynamic simulation is in progress or the valve stem position can be automatically controlled via the action of a controller Valve Hysterisis And Stick Slip In order to make valve performance as realistic as possible the user can include valve hysterisis and stick slip characteristics into the simulation The characteristics are expressed as a value between O and 1 and are equated to the software recognized keywords HYSTERISIS and STICK respectively Valve Type There are
287. ig facilities These facilities are detailed for each individual unit Distillation Stripper Unit OLI ESP User Guide Process Modeling e 281 This is a multi stage conventional or environmental unit allowing species in a liquid to be separated either by distillation or by the action of a countercurrent vapor stream i e stripper The unit can hold a maximum of 50 stages 10 feed streams lt i and 10 exit streams When this block is selected the user can choose either an electrolyte column or a non electrolyte column if a non electrolyte model was created In the case of an electrolyte column an aqueous phase must be present in every liquid stream The liquid feed and or liquid product can contain both an aqueous and nonaqueous liquid phase or just an aqueous phase alone In the case of a non electrolyte column only the non electrolyte liquid phase exists electrolyte chemistry is not considered Data Requirements A minimum of one feed stream and two exit streams i e distillate and bottoms must be named when using the unit for distillation An additional feed must be added when using the unit as a stripper The feed stream temperature pressure flow and composition data must be specified by the user or be a product stream from another Process Block The number of stages will default to 10 and appear that way on the initial screen The user may override this value If there is a condenser or reboiler these will count as stages
288. illate rate sessenta 592 OLI ESP User Guide Overview e 13 Total Condenser at the bubble point with fixed Reflux rate oononooconccncnnconononnnncnnnnnonannnnnononncnnnanonos 593 Total Condenser at the bubble point with fixed Reflux ratio ooocccccccononononnnnnnnnnnnonannnnnnncnnonnn nacos 593 Sub cooled Total Condenser with a fixed distillate rate and temperature cococcnccocccccncnncnnoananannnnnns 593 Sub cooled Total Condenser with a fixed reflux rate and temperature occcccononoonnnnononncnnonannnnnnnnos 593 Sub cooled Total Condenser with a fixed reflux ratio and temperature cccccononocnnnoncnnnnnoannannnnnos 593 Decanter Organic phase removed Aqueous phase is refluxed to colUuMN ccccccononooncncnncnnnnnnns 594 OLI ESP User Guide Overview e 14 Chapter 1 Overview OLI Systems Inc the world leader in aqueous systems modeling has developed software to model aqueous conventional and other complex chemical systems OLI s software is built on the OLI Engine which is a software package in its own right and also comprises the basis for OLI s specialty software OLI s specialty software includes the OLI Analyzer line ESP the Environmental Simulation Program and CSP the Corrosion Simulation Program OLI s original software ProChem has been incorporated into these newer OLI products Users who lease the ESP Program but not the CSP Program will want to utilize both the OLI Engine and ESP Users
289. imental data available OLI Customer Service can make recommendations on regression approaches based on individual clients data Sorption Data Entry lonxEntry will determine all possible combinations of interactions between the SOL species in the model Data can be entered for as many of these interactions as available The minimum number of interactions for each medium which must be entered is one less than the number of ions NION OLI ESP User Guide Chemistry Models e 208 Reversing the Equation OLI has a requirement that each equation in the SORPTION data section be written starting with a unique SOL species name For example given A B and C ions and XX medium consider the following Equilibrium Equations AXXSOL BION BXXSOL AION AXXSOL CION CXXSOL AION BXXSOL CION CXXSOL BION The first and second equations both begin with the same species AXXSOL Reversing the second equation would produce this list AXXSOL BION BXXSOL AION CXXSOL AION AXXSOL CION BXXSOL CION CXXSOL BION The Reverse facility is used to reverse the equation If the corresponding coefficients for the Log K equation are already entered the Reverse facility will multiply each coefficient by 1 If the Margules constants are already entered the AIJ and AJI terms will be switched Model Generation Once lonxEntry is finished inflows can be added to the SOL Species which were named for the model The Chemistry model definition and the Model Solver can t
290. in an aqueous feed to be extracted by a countercurrent solvent stream FeedForward an ESP Control Block which sets a stream specification or a block parameter by transferring a block parameter from an upstream unit The transferred value can be adjusted by addition subtraction multiplication or division Filter is a crystallization process unit which models the separation of the liquid portion of the feed stream from the solid portion of the feed stream The liquid and solid are divided between the filtrate and solids outlet streams based upon specified fractions or flows Heat Exchanger a Conventional Process Block which allows energy to be transferred between a process and a utility stream or allows energy to be added to or removed from a single stream A utility stream may also be a stream from another process block Heat Transfer is a control block that allows the head duty from an isothermal calculation to be transferred to an adiabatic block Incinerator an Environmental process block which allows non electrolyte species to be incinerated either adiabatically or isothermally A maximum of 7 inlet streams are allowed to the block Manipulate an ESP Control Block which allows a multiplicative factor to be applied to the total flow of a stream or to the components of a stream Membrane an Environmental Process Block which predicts the distribution separation of salts from a single feed and optional permeate feed when a mem
291. ing the equilibrium constant as a function of temperature maximum of 5 coefficient entries TRN Number of solid phase transitions expressed as an integer i e 0 7 transitions allowed TTR Phase transition temperatures at which a species goes from one modification to another maximum of 7 temperature entries HTR Phase transition enthalpy of the solid for each corresponding transition temperature maximum of 7 enthalpy entries CP1 CP7 i For solids with no phase transitions TRN 0 coefficients for determining species heat capacity as a function of temperature ii For solids with phase transitions TRN gt 0 coefficients for determining species heat capacity for each crystal modification are entered in the corresponding phase transition temperature range 298 15 TTR1 TTR1 TTR2 etc OLI ESP User Guide Databook e 78 More Detail In Help Further information on individual data entries can be obtained using the Help facility This is achieved by highlighting the particular information of interest and using the Help lt F1 gt key This function automatically displays the Help information for the specific entry Synonyms Chapter The Synonym Chapter of OLI Databook contains name listings of each species as well as recognized synonyms for each species The user may specify a name or partial name and select from among several choices This chapter is mainly used to determine complete synonym names for a particular species which can
292. ion OLI ESP User Guide Databook e 89 Different Search Methods When selecting more than one element the default search method is for species which contain all of the elements selected i e the intersection of the elements Pressing the Action Key and choosing the Select facility allows for changing the method of search to any of the elements selected i e the union of the elements or to only the elements selected e g H and Cl would produce species HCI Specifying the Amount Of An Element When an element is selected species containing any stoichiometric amount of that element are considered The user can make the search more specific by entering the number of occurrences of the element For example selecting C will produce a list of all species containing carbon in the databank Entering a 6 when positioned on C i e choosing C6 will produce a listing of all species containing six carbons in the databank Multiple Compounds When there are multiple species with the same formula these formulas are marked with a Selection of a starred formula results in a display of all compounds with that formula along with a second identifier to distinguish the compounds The second identifier defaults to the first synonym OLI name CAS number or the IUPAC name can be used as the second identifier by pressing the Action Key and selecting the View facility Guidelines 1 The search procedures for locating a single species ar
293. ion SOLId fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Ionic Strength 1957 1 1 7720E 03 5 9652E 06 21580 15 189 3 7501 Process Applications e 395 Neutralizer Block For this specific application the Neutralizer Block is used to simulate a two stage neutralization process The Chemistry Model for this example is described in Electrolyte Model For Neutralization Example on page 491 of this section Process Summary The process involves a single multicomponent effluent having its pH lowered by the addition of 37 w w sulfuric acid A two stage process is required with the first neutralizer operating at pH 11 0 and the second block dosing acid to pH 9 0 Two Neutralizer Blocks are connected in series and the steady state simulation results are obtained These results are used to estimate the approximate acid dosing requirements in order to perform a dynamic simulation of the process The dynamic simulation will be used to determine the proposed control scheme performance The Chemistry Model for this example is described in Electrolyte Model For Neutralization Example on page 491 of this section Process Build Stage 1 On naming the first process block e g NEUTRALIZER the acid dosing stream entering the top of the block is named e g 37 H2504 1 and its composition specified The acid properties are Temperature 25 C Pressure 1 atm Total Flow 10000 mol
294. ion or redox are reactions in which the valence state of elements are changed Some specific applications which can be modeled include NOx chemical systems and sulphite chlorite sulphate chloride systems which can occur in corrosion processes Reduction Reduction is a process in which the valence state of an element is reduced by the gaining of electrons Oxidation Oxidation is a process in which the valence state of an element is increased by the losing of electrons If required the Model Definition file can include reduction oxidation reactions Both equilibrium and kinetics reactions can be considered in the liquid and or vapor phases OLI ESP User Guide Chemistry Models e 181 Automatic Generation of Redox Equations In ESP the user has to request the automatic generation of redox equations because it is not a default feature The automatic generation is activated before the Chemistry Model generation The default screen for the model generation reads INCLUDE WHICH MODELS PHASES The aqueous phase 1s assumed gt Electrolyte Model gt Vapor Phase Organic Liquid Phase gt Solid Phase s Oxidation Reduction Non Electrolyte Model To activate the automatic generation of redox reactions move the cursor to highlight Oxidation Reduction and press the space bar The gt sign will appear on the left hand side of Oxidation Reduction i e gt Oxidation Reduction In CSP the Oxidation Redu
295. ion Key is used and the Edit facility chosen The Action Key is then re used the Mode facility selected and the Insert option chosen from the succeeding display The entry can then be edited When defining material codes the user must define four items namely Material Code Example Keyword Description NUMB Material code number to be specified 9001 9999 SYMB Species symbol and valence state CHAR Species valence state MOLW Species molecular weight OLI ESP User Guide Databook e 141 Consider a species A with a valence of 2 and a molecular weight of 24 5 for which a new material code is to be defined The data entry will conform to the following format Keyword Value NUMB 9001 SYMB A 2 CHAR 2 MOLW 24 5 lon Code Example When defining ion codes the user must define two items namely Keyword Description NUMB lon code number to be specified OLI ESP User Guide Databook e 142 SYMB Species symbol and ionic charge state Consider a species A with an ionic charge of 2 for which a new ion code is to be defined The data entry will conform to the following format Keyword Value NUMB 9001 SYMB A Guidelines After several additions of material or ion codes the databank should be re indexed using the Control facility The defined codes should also be included in the Species Chapter of the Databook for the species of interest in order to completely define the code specification OLI ESP User Guide Databook e 14
296. ions the user is prompted to enter a new name for the sample Make Composite This function allows the user to make composite sample compositions based on weighted averages of previously defined sample information Composites can only be made from samples which are either not reconciled or completely reconciled for electroneutrality and or pH i e a composite cannot be made from two samples only one of which has been reconciled Method Initially the composite sample is named then a selection is made from the succeeding list of the samples to be included in the composite using the Arrow Keys and the lt Space Bar gt The weighted fractions of the individual samples included in the composite are then defined by the user A screen is then displayed prompting the user to specify if the composite sample composition is to be based upon Input or Reconciled values The Input option should be chosen for composites consisting of samples previously not reconciled The Reconciled option is used for composites consisting of samples previously reconciled for electroneutrality and or pH OLI ESP User Guide ToolKit e 247 The composite sample composition is then determined and can be displayed by selecting the View Log option on the succeeding screen If required the user can save the composite sample information It must be noted that a composite sample is not reconciled for electroneutrality and or pH even if it consists of previously reconciled
297. ious condition In order to achieve this the results must be saved in a restart file for the simulation The Save Specification is used to define the frequency of saving results in a restart file This section is a summary of the dynamic simulation capabilities of DynaChem For detailed information on the software use and Unit specifications the user should refer to the DynaChem Handbook OLI ESP User Guide Dynamic Modeling e 526 OLI ESP User Guide Dynamic Modeling e 527 Chapter 9 Reference Overview This Reference section is a guide to the structure of the OLI Software and should be used in conjunction with the rest of the manual Content This section describes the function of commonly used keystrokes the additional facilities available to the user via the Action Key and also provides a reference index to the OLI Manual Please note that the Reference Index has not been extended to cover the material contained within the two sections on Corrosion Commonly Used Keystrokes The following list summarizes the special keystrokes which provide for efficient operation of the OLI software OLI ESP User Guide Reference e 528 Keystroke Summary PC Description Keystroke Proceed to Next Screen Enter Exit to Previous Screen Esc Action Key F10 Help Key F1 Action Option Alt 1 Character Page Up Page Up Page Down Page Down Move to Fields Arrow Keys Action Key Facilities The following documents the common Action Key facilitie
298. is intact by running the OLI Software Switch to the local folder using the lt Options gt action item Select the private database and see if any thermochemical data has been entered If there is data then the database installed correctly OLI ESP User Guide Installing Private Databases e 547 Chapter 12 pH and MSE Overview The new mole fraction based concentration basis available in the OLI software ESP version 7 0 or Analyzers 2 0 or later report activity coefficients on a different basis than in the older software Hand calculations of such values such as pH can be confusing This document will take you through two examples of how pH is calculated Further confusion is that the reported activity coefficient is different depending on the basis selected We will examine each basis in turn Definitions of Symbols and Superscripts Definitions of symbols y activity coefficient of species j on the basis of molality and infinite dilution reference state unsymmetrical x 1 as m gt 0 no activity coefficient of species j on the basis of mole fraction and infinite dilution reference state unsymmetrical gt 1 as x gt 0 XK activity coefficient of species j on the basis of mole fraction and fused salt reference state symmetrical Y gt 1 as x gt 1 OLI ESP User Guide pH and MSE e 548 Xw The mole fraction of water Xu The mole fraction of the hydrogen ion Superscripts infinite dilution in wate
299. is required for the calculations In addition if the dissolved O concentration is entered the air flow required is calculated conversely if the air flow is entered the dissolved O concentration is calculated Recycle the recycle ratio which is the recycle flow volumetric liquid feed flow the solids retention time the wastage flow and the clarifier area including the flux curve data are related data items which are optimized in the bioreactor Two of these parameters must be entered The other 2 will be calculated Bioreaction Constants the ability to override the bioreaction constants in the Chemistry Model has been included The new value of the constant is in effect for this process block only Flux Curve Flux curve data Sludge concentration vs flux can now be entered from 3 to 20 points are allowed Bioreactor Inhibition the ability to override the bioreactor inhibition in the Chemistry Model has been included The new values are in effect for this process block only Unit Configurations This facility is accessed using the Action Key and selecting the Config facility This facility allows the user to add or delete extra inlet streams to the unit the air stream may be specified in this way An additional six inlets may be defined if required This facility also allows the clarifier with recycle to be added or removed from the layout of the bioreactor This is achieved by selecting the Recycle option of Config The w
300. iscretion of the user but it is advisable to use the PUBLIC Databook Equation Codes format See below On pressing the Enter Key a new equation file is displayed which can then be edited Data Entry The equations file is edited by using the Action Key and selecting the Edit facility In order to insert data the Action Key must be re used the Mode facility selected and the Insert option chosen from the succeeding screen The full function relationship can then be added to the file The relationship data is saved by using the File Facility Initially the cursor should be moved to the succeeding line below the equation definition and the Enter Key pressed The Action Key is then used the File facility chosen and the Save option selected The relationships that can be used are listed below The PUBLIC Databook Equation Codes are also shown and may be used by the user if entering new data Vapor Pressure Code E004 LOG10 Y A B C T Code E101 Y EXP a b T c LN T d T e Specific Heat Code E002 Y a b T c T 2 d T 2 OLI ESP User Guide Databook e 137 Code E003 Y a b T c T 2 d T 2 e T 3 Equilibrium Constant Code E001 LOG10 Y a b T c T d T 2 Solubility Code E001 LOG10 Y a b T c T d T 2 Density Code E003 Y a b T c T 2 d T 2 e T 3 Guidelines 1 When defining a function relationship the user must specify the equation coefficients to be used in the Species Chapter of th
301. istillate flow exiting the top of the column is estimated as 37000 mol hr A zero liquid reflux flow estimation from the column is also specified Spec Controls For this particular example no Spec Control specifications are required Exchanger Duties This option is used to define the reboiler heat duty A value of 85 MMcal hr should be specified Tray Efficiencies This option is not used for this example as the trays are assumed to be 100 efficient The process definition is now complete and the format of the block display is as follows MIX1 Process Absorber Block Define the Process r re f Process Analysis The process definition can now be saved and the case executed using the Process Analysis mode of ESP OLI ESP User Guide Process Applications e 373 Summary On completing the Process Analysis a results summary can be produced using the Summary mode The output at the end of this section summarizes the process results for this example The process streams to this Absorber shown on an ionic basis White Scrubbed Waste Stream Liquor Off gas gas Liquor Phase Aqueous Vapor Vapor Aqueous Temperature C 100 127 97 9703 94 319 Pressure atm 1 2 36 0 999997 0 999997 Flow Units mol hr mol hr mol hr mol hr H20 106062 13863 4 31695 91504 CO2 7 74E 09 3 54E 05 6 41E 08 H2S 7 59E 06 1104 79 0 0073434 4 20E 05 NAHCO3 0 00345708 0 019413
302. istillate flow exiting the unit must only exist in the vapor phase OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 581 Absorber Schematic OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 582 OLI ESP User Guide ABSORBER y PROCESS UNIT NAME y NO OF COLUMN STAGES y INFLOW STREAM NAME y INFLOW STREAM SPECIFICATION y INFLOW STREAM STAGE NO EXIT STREAM STAGE NO y EXIT STREAM NAME Action Ke v y SELECT PARAMETERS FACILITY Pressure Profile Column Estimates Spec Controls Exchanger Duties Tray Efficiencies Tray Hold up Volumes y DEFINITION OF PROCESS UNIT COMPLETE if Action Key SELECT CONFIG FACILITY Feed Streams Product Streams Reboiler Condenser Pumparounds lt FINISH gt Mass Transfer Multi Stage Process Blocks e 583 Extractor Unit This is a multi stage conventional or environmental process unit which allows countercurrent liquid liquid extraction to be simulated The unit can hold a maximum of 50 stages 10 feed and 10 exit streams When this block is selected the user can choose either an electrolyte column or a non electrolyte column if a non electrolyte model was created In the case of an electrolyte column one of the two liquid streams is aqueous In the case of a non electrolyte column both liquid streams a
303. istry Model species list e g VAP AQ ION PPT vH20 For some redox cases this relationship may not be satisfied when the material balance and valence equations are added to the model This is generally caused by the left side of the relationship being greater than the right side If such a case occurs the Model Solver cannot be generated The user must edit the equilibrium relationships section of the Model Definition file Usually this entails deleting appropriate equilibrium relationships from the definition until the above requirement is satisfied OLI ESP User Guide Chemistry Models e 187 Equation Deletion The equilibrium relationships deleted are at the user s discretion Generally relationships should be omitted for species specified in the redox reactions An initial guideline to determine which equilibrium relationship to delete is to compare the first species entries expressed in the equilibrium relationships with the first species entries defined in the redox equations If the same species exists as the first entry in both types of equation the equilibrium relationship must be deleted from the Model Definition file The reason for this is that all reactions specified in a model must have a unique species identifier as its first entry in order for the software to recognize individual equations Reference Example For the previous example if the equilibrium relationship BOAQ BOVAP is defined as part of the Chemistry Model
304. it In order to use DynaChem the user must generate a Chemistry Model in ESP Process The Chemistry Model previously generated for the steady state application Refer to Electrolyte Model For Neutralization Example on page 491 for further details will be used In order to do this the user should generate a New Process by name e g NEUTDYN and then access the Chemistry Model mode The required Chemistry Model e g NEUTRAL should then be selected After the model is created the user should exit ESP Process The ESP ToolKit facility is now accessed and the user should select to use the ProChem set of programs and in particular the DynaChem component DnaChem Case Input The simulation is to be performed in two parts First the process is executed without any controller action and process disturbances with the acid dosing values sectionally adjusted to meet the required pH control points This case is executed over a short period of time in this case 0 5hr and allows the system to reach steady state conditions The results of this simulation therefore provide accurate starting conditions and stream compositions for the second part of the simulation The simulation is then re started with process disturbance and controller information with process disturbances and controller action being introduced after 0 5 hrs The DynaChem Case Input Definition for the simulation needs to include all the process data including the process disturbance an
305. ition data defined by the user or be a product stream from another Process Block Often the feed stream is the slurry outlet from an XCrystallizer block Also the outlet filtrate and solids streams exiting the unit must be named Additionally the Filter operating parameters must be specified Unit Parameters The Filter operating conditions are specified using the Action Key and selecting the Parameters facility Two basic conditions must be specified 1 split of the total liquid to the filtrate and solids streams and 2 split of the solid between the filtrate and solids streams OLI ESP User Guide Process Modeling e 320 The total liquid may be split by using fractions or flows Once one fraction is specified e g the fraction of the total liquid split to the filtrate stream the other is known and cannot be specified e g the fraction of liquid split to the solids stream The total liquid may be split by specifying the flow of liquid in moles hr grams hr or m hr to one of the outlet streams Likewise once one flow is specified the other is known and cannot be specified The same procedure is followed when specifying the split of the solid to each of the outlet streams Guidelines 1 The only inlet stream allowed is the feed stream 2 The entire liquid is split by fraction or flow to the two outlet streams filtrate and solids 3 The entire solid is split by fraction or flow Individual solid species may not be selected Thus
306. ively the user can customize a set of USER displayed units to suit specific requirements When changing units any previously specified data is automatically converted to the selected displayed units with the exception of volumetric flow units The units on concentration are set in Process Build and are converted when the user changes units provided a valid Chemistry Model exists User selected display units are saved between ESP sessions and are utilized until re specified by the user Process This facility produces a summary listing for the defined process block Two options are available List By Block This option produces a listing of process block inflows and outflows by stream name List By Stream This option produces a listing summarizing the process block from which a process stream originates and its corresponding process block destination Check This facility allows the user to perform an automatic check to insure that the minimum data requirements for defining an individual process block have been met Warning messages are displayed informing the user of any data omissions from the block definition Scratchpad This option allows the user to perform detailed equilibrium calculations on an individual stream or unit Refer to Process Stream Definition on page 265 for a full description Normalize The Normalize facility allows the user to normalize the relative amounts of each chemical present in a stream and is only a
307. l Inclusion of REDOX Equations ccccccccccscsssssscecececesseseceseeeeecesseaaeseeeeecesesaeaeseeseeseeseaaaees 185 CO PleCIPILatl ON cut ii dolia 189 BiOr aCtlONS eiii penita 195 Model INPlOWS ssc oasis 196 Substrate DetiMition A ce iesene e a a a a dia 196 Creation Of The Model Definition nc nano nr nn nn anna n anna near care nn near 199 Bioreaction CONSTANTES diia RAI cd is 199 Temperature Dependent Rate Decay FUNCIONS cccoconcoconnnnnnnonononnnnnnnnnnnnnnnonnnnnnnnonnnnnnnnnnnnnnnnna conos 201 Generation of The Model SolVeTF oooonccccnocccnonncononcnononononcnnnnanononcnononcnnnnnnn arara cnn cnn rana nana nnnnn cnn nnn necios 201 A tE cece steered Meet EA DUE PS PSI AR aad UA SS SEA TES A ea 202 A ds 202 lon Exchange MEU AnS Adan SONATA as Ae AEDES SORA tee 203 lon Exchange IONS 56 cores serra irem loess A A A oba das ahs da odds id 204 lOMEXChange SHECICS rs ii ae e E E e A a 205 Sorption Interaction Parameters ccoococcconononinncnnnnnnncncnnannnnnnrnrno nn nn nn nn nn cnn nara e reno none nono none no nono nene nenenancnnnos 207 Model GENOA es neern ae A is 209 The Exchange SON iii AA A e E eee ee 210 Non Electrolyt Model A A Mei Ai 210 Chemical Kinetics tata A eet 211 Selected Species Chemical EQuilibrilim ccccccsssscccecsssessssececeeecesseseeaesecesseeseaaeseeeescessesnsaesesenseees 215 OLI ESP User Guide Overview e 6 Using Additional Databanks cccccccccsssssnsececessessnssacse
308. l as other dynamic modeling conditions Specific examples of DynaChem s use include the prediction of a single effluent s properties arising from the mixing of multiple feeds the design and optimization of a treatment plant process control system and the simulation of geological systems changing due to environmental conditions Philosophy DynaChem is based on the principle of being able to simulate a chemical system as a series of discrete modular computational process units OLI ESP User Guide Dynamic Modeling e 518 These discrete process units are assumed to be homogeneous and exist at both chemical and thermodynamic equilibrium If required the user can account for both imperfect mixing and non equilibrium conditions for these units The dynamic nature of the series of discrete units is simulated using a two tier calculation technique First Tier Calculation The first or inner calculation tier proceeds through the units in a user predefined order for a specified time increment The order typically begins with mass energy flow into the process and ends with mass energy flow out of the process The calculation order is at the discretion of the user and may be altered to achieve special process conditions such as recycle and system dead time When passing from one unit to the next in sequence small packets of mass energy are introduced into the unit mixed and the resulting equilibrium condition determined taking into account
309. l be named SEPD LIQUID e You are now being prompted for the organic product stream name Use the down arrow to move to the solid product since we did not include an organic liquid phase in the Chemistry Model for NEUTRAL1 OLI ESP User Guide Getting Started e 48 e The solid product stream name is SEPD SOLID e After you finish entering the solid stream name a list of unit parameters will appear You will be given a choice of Entrainment or Equil Calc types This example has no entrainment so we will skip that choice The Separator Block has the same type of equilibrium calculations as does the Mix Block Select Equil Calc types and then Adiabatic Enter a pressure of 1 0 atmospheres Now press lt Esc gt e Using lt Esc gt repetitively to leave the block the prompt as to whether or not to save the description of the Separator appears Be sure SAVE is highlighted and press lt Enter gt to check the data save the data and leave the block e You will now see three lines one for the Mix Block MIX1 one for the Separator Block SEPARATE1 and one for New Block Move to New Block and press lt Enter gt Then from the Environmental Blocks select the Neutralizer Describing the Neutralizer Block e You should see the schematic for the Neutralizer Block As before the first field to describe is the name for the process Simply type NEUTRALIZE1 and press lt Enter gt e The name of the first feed stream By position you can see tha
310. lations on a process stream At present there are eight equilibrium calculations available Method To use the ScratchPad facility the user needs to define the temperature pressure flow rate and composition of the stream of interest The user simply presses the Action Key to select the ScratchPad facility and chooses the option of interest using the Arrow Keys and the Enter Key The ScratchPad facility is also for streams that have been calculated during Process Analysis The options available are Isothermal This option allows the user to perform an isothermal equilibrium calculation The user simply has to supply the temperature and pressure of interest Adiabatic This option allows the user to perform an adiabatic evaluation of the stream The user simply has to supply the adiabatic pressure and enthalpy of interest Set pH This option allows the user to set the pH of the stream by varying the composition of a particular component which the user selects from a list of the species defined in the Chemistry Model Bubble Point This option allows the user to determine either the bubble point temperature for a particular stream pressure or predict the stream pressure for a sample bubble point temperature of interest The user defines the bubble point temperature or pressure A vapor fraction value of 1 x 10 to depict the onset of vapor is used OLI ESP User Guide Process Modeling e 266 Dew Point This option allows the us
311. le in ESP Process and allows the user to request a summary statement of the defined process either by block or by stream OLI ESP User Guide Reference e 536 Recycle The software automatically performs an analysis for a recycle stream at the start of the Process Analysis stage This same analysis can be explicitly requested with the Recycle Action Facility If a recycle exists in a process the user is prompted for which streams to designate as the recycle The facility also allows the user to supply an initial estimate for the recycle stream flowrate Restart This facility allows the user to specify that the next calculation be started from the results of a previous recycle stream or from the results of a column multi stage equilibrium calculation Scratchpad This facility allows the user to perform equilibrium calculations on an individual stream Calculations include adiabatic isothermal bubble and dew point and pH precipitation point evaluations Sections This facility is available in ESP Process and allows the user to define non equilibrium chemical phenomena in the Chemistry Model Definition file Phenomena may include lon Exchange Bioreactions Kinetics Redox Coprecipitation and other user defined Equations Simulator This facility is used in conjunction with the Aspen or the Proll interface It allows the user to generate the necessary OLI thermodynamic data blocks which can then be interfaced to these simulato
312. les Non Electrolyte Variable Name Value Units R i Rate lbmole EXTNT i Reaction lbmole RESIDU i Chemical equilibrium keyword TK Temperature Kelvin FVOL Liquid volumetric flow ft hr FCOMP 5 Liquid flowrate of component lbmole hr j from column stage DENS Overall liquid density on lb ft column stage HOLDT liquid holdup time on the hrs column stage OLI ESP User Guide Chemistry Models e 220 Notes 1 Subscript i refers to the reaction identification number 2 Mathematical expressions e g EXP LOG10 etc may also be used as part of the rate definition OLI ESP User Guide Chemistry Models e 221 OLI ESP User Guide Chemistry Models e 222 Chapter 5 ToolKit Overview The OLI Engine contains these software components OLI Databook a component which enables a user to review and add to an extensive thermodynamic library containing over 10 000 chemical species OLI ToolKit a component which provides access to several important facilities including the WaterAnalyzer defining feed streams based upon a water analysis OLI Express convenient stream studies and ProChem which contains ElectroChem for carrying out certain single stream studies not supported by OLI Express This OLI Toolkit the OLI Databook the extensive OLI Databanks and the numerical solver code form the OLI Engine which is the name given to those components of the system which are common to all OLI s software packages OLI Softw
313. let streams to the unit and is accessed via the Action Key and selecting the Config facility An additional six feeds may be defined if required OLI ESP User Guide Process Modeling e 295 Guidelines 1 When using this unit the user must insure a Non Electrolyte Chemistry Model Definition is created which includes equilibrium phase reactions or chemical reaction kinetics Reference the Chemistry Models chapter of the OLI Manual for further information 2 For clarification purposes it is advised that the oxidation vapor stream is specified as a separate inlet flow to the unit rather than as part of the feed stream composition This is achieved using the Config facility 3 When additional streams are to be added the user must first insure the minimum data requirements for the unit are specified prior to using the Config facility 4 Species that may form through a reduction oxidation process and be in the product stream must be named as a species in the Chemistry Model e g NOx compounds SO2 etc Crystallizer gt This is an environmental process block which calculates the operating conditions of the unit such that a specified amount of selected solids concentration will be present in the effluent Data Requirement The unit s stream inflow s and exit effluent flow must be given names Optionally a vapor stream can also be named in order to model an open vessel An optional solids stream can be named which will separate
314. librium constants for some solids in the OLI Databases have been fit to a polynomial in temperature rather than determined from pure thermodynamics Lets consider a hypothetical solid A If we were to plot the solubility of A as a function of temperature based on both thermodynamically derived values and from solubility experiments the plot may look like this From solubility Measurements Solubility From thermodynamic calculations 273 293 313 333 Temperature K The reason for the difference is that solubility measurements take time and may be kinetically limited Thermodynamic calculations take values from a variety of sources are may be more stable It is felt that the solubility measurements more closely represent industrial conditions and the database is adjusted to reflect that feeling The solubility data was fit to a polynomial Polynomials are notorious for not extrapolating correctly The polynomial used for this purpose is OLI ESP User Guide Temperature Ranges e 542 Log K A B T CT DT Incorrect predictions of Scaling Tendency may result outside the fitted temperature range Therefore the applicable range is generally limited to data set For example consider the solubility of sodium carbonate There are four possible solids Na C03 10H 0 Na2CO3 7H20 Na2CO3 H20 and Na2CO3 The solubility temperature limits are Solid Temperature Range C Na COze10H 0 0 35 Na C
315. ll accomplish the cooling Alternatively specifying a solid rate and computing the temperature and duty will also accomplish the cooling Evaporative and Vacuum Type Used to model crystallizers that form solid as a result of energy removal by evaporation or solvent removal by evaporation i e cooling the stream to result in precipitation or increasing the salt concentration to result in precipitation Specification of a reduced pressure or specification of a solid rate to produce a lowered pressure will accomplish the evaporation OLI ESP User Guide Process Modeling e 318 Dilution and Reactive Type Used to model crystallizers that form solid as a result of component addition to change solubility or react Addition of another reagent such as CaOH is a common way to produce a solid Data Requirement A minimum of one feed stream entering the XCrystallizer must be named along with the stream temperature pressure total flowrate and composition data defined by the user or be a product stream from another Process Block Also the product slurry stream exiting the unit must be named Additionally the XCrystallizer operating parameters must be specified Naming a feed addition stream and vapor outlet stream is optional based upon the computation option specified Unit Parameters The XCrystallizer operating conditions are specified using the Action Key and selecting the Parameters facility One of six Calculation Options should be specified a
316. lor Plot Type scatter Plot Size OLI ESP User Guide DESCRIPTION log or conventional scale for each axis The user can also override the automatic scaling for each axis default labels titles legends borders and axis SCREEN HP GL PostScript etc COMI LPT1 etc default colors for the curve allows the user to override the tag curve and create either a line or a plot a scaling factor applied to the entire plot 5 lt fact lt 1 ToolKit e 260 Chapter 6 Process Modeling Overview This section Process Modeling is a detailed guide to the use of unit operations called Process Blocks and for the use of the steady state flowsheet simulation facilities provided via ESP Process The document is divided into chapters which contains a brief overview and detailed specifications of the ESP Process Blocks Limitations and guidelines for individuals units are included By selecting pertinent unit operations a complete process can be modeled by combining individual process blocks into a process flowsheet to describe the process The process is then simulated using the OLI s chemistry solver ESP Process Description The Environmental Simulation Program ESP taken together with the OLI Engine contains three main components OLI Databook a component to review and add to an extensive thermodynamic library for over 10 000 different chemical species ESP Process a component to simulate environmental processes and OLI T
317. low from the displayed list Process Analysis The process definition is now complete The user should save this block and then execute the case using the Process Analysis mode of ESP Process Summary On completing the Process Analysis a copy of the results can be requested using the Summary mode OLI ESP User Guide Process Applications e 438 The output at the end of this section summarizes the process results for this example OLI ESP User Guide Process Applications e 439 The streams for this Controller Application shown on a ionic basis STREAM BASE WASTE TO MIX1 FROM Temperature Pressure atm pH Total mol hr H20 CO2 NH3 S02 OHION CO3 ION HCO3 ION HION HSO3 ION NH2 CO2 ION NH4 ION S20510N SO3 ION Total g hr OLI ESP User Guide 7 3508E 05 2 2570 1 5070E 11 3 3073E 04 6 8610E 02 14047 2 2246E 09 6 9497E 04 14352 1 1262 5 3298E 12 35198 Process Applications e 440 Volume m3 hr Enthalpy cal hr Vapor fraction Solid fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Ionic Strength OLI ESP User Guide 3 6302E 03 1 3467E 07 4 2638E 02 36 574 43984 Process Applications e 441 STREAM ACID WASTE TO MIX1 FROM Temperature C Pressure atm pH Total mol hr H20 H2S04 HCL SO3 OHION HION HSO4ION CLION SO4 ION Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction Solid fractio
318. lowrate must be defined Mass and Heat Transfer Coefficients This option allows the user to specify vapor liquid mass and heat transfer coefficients on each stage of the column The coefficients are overall coefficients and apply to all components The interfacial transfer area must also be specified If the same coefficients are used throughout the column the coefficient may be varied to meet a composition specification by means of the spec control parameters This option is only available if the Mass Transfer Column program has been licensed by the user Guidelines 1 When defining feed stream compositions and column operating parameters the Enter Key must be pressed after every data entry even if it is zero If this is not performed the data entry is not saved 2 For columns with condenser and or reboiler units the heat duty estimates defined by the user must be such that a vapor flow exists on the bottom stage and a liquid phase flow exists on the top stage of the column respectively The column can only operate if two or optionally three phases exist on every stage of the column 4 For columns without a condenser and or reboiler unit a feed stream must be specified entering at the respective position of the omitted unit The phase of this stream must be correctly defined A liquid phase feed stream is required as an alternative to a column condenser and a vapor phase w OLI ESP User Guide Process Modeling e 283 stream in place o
319. lows the user to delete or insert these respective units from to the column Initially the process block does not include the two heat exchanger units Pumparounds This function is optional and allows the user to specify side stream pumparounds if required Pumparounds must be from a lower to a higher stage of the column and the flowrate must be defined Mass and Heat Transfer Coefficients This option allows the user to specify vapor liquid mass and heat transfer coefficients on each stage of the column The coefficients are overall coefficients and apply to all components The interfacial transfer area must also be specified If the same coefficients are used throughout the column the coefficient may be varied to meet a composition specification by means of the spec control parameters This option is only available if the Mass Transfer Column program has been licensed by the user Guidelines 1 When defining feed stream compositions and column operating parameters the Enter Key must be pressed after every data entry even if it is zero If this is not performed the data entry is not saved 2 When defining column parameters a zero liquid reflux i e distillate rate should be defined This is because the distillate flow exiting the unit must only exist in the vapor phase OLI ESP User Guide Process Modeling e 286 OLI ESP User Guide Process Modeling e 287 Extractor Unit The Extractor Unit is not supported in the MSE thermodynam
320. lt Enter gt the parameter list should appear if it does not press the lt Action gt key and select Parameters from the action line There are three columns in this list The first column lists the names of the streams leaving the split block The second column lists the fraction of the flow which will leave through the corresponding stream The third column lists the flow of each stream If an actual flow rate is specified the program will place that flow of material in the designated streams before adjusting the fractions of the flow When all the specified flows have been accounted then the remaining flow is split according the split fractions Enter 0 75 for the PURGE STREAM and 0 25 for the RECYCLE STREAM and press lt End gt when done The program will then divide the overall stream flow allocating 75 percent to the stream SALTED STREAM and 25 percent to the stream RECYCLE STREAM e Press lt End gt twice to save this block OLI ESP User Guide Getting Started e 63 Editing the First Mix Block e We now will modify the original mix block Position the cursor on the MIX1 block and press lt Enter gt e Currently there are no additional inlet streams available Press the lt Action gt key and select Config A pull down menu will ask to add and additional stream or delete a stream Select Add Stream The program will inform you that an Inlet Stream is being added to the block Accept the information by selecting Continue e Onth
321. ly various column operating parameter information must be supplied by the user Column Parameters The column operating parameters are accessed using the Action Key and then by selecting the Parameters facility Nine options are available for the standard column Pressure Profile This option allows an accurate pressure profile to be specified This is done by specifying top and bottom stage pressures taking the reboiler and condenser into account If only one stage pressure is given a zero pressure drop through the column is assumed If no values are given the entire column is assumed to operate at atmospheric pressure Column Estimates This option allows stage operating temperatures vapor distillate and liquid reflux flow estimates to be specified The estimates for top and bottom stage temperature as well as the vapor distillate rate and liquid reflux flowrates must all be specified by the user The Esc Key is used to change displays Spec Controls This function is optional and allows the user to manipulate parameters e g heat exchanger duty to meet specifications in the column operation For example vapor and or liquid composition specifications stage operating temperature and vapor and or liquid stream flowrate specifications can all be achieved Exchanger Duties This option allows column and pump around heat exchanger duties to be specified For columns using a condenser and or reboiler the user must define duties for the respe
322. m Upon entering OLI Express the user will find in the following order lines offering access to New Stream OLI Defined Stream and if pre existent a list of previously defined OLI Express Streams OLI Defined Stream Upon entering OLI Express the user can select a line labeled OLI Defined Stream Selecting this line then leads to a screen which lists all pre existent ESP Process flowsheets Selecting a specific process then leads to a menu of the individual streams of that process Only those streams which are feeds or which have been previously calculated will appear for selection Upon selecting a stream the process of stream definition is complete Once an OLI Defined stream is defined in OLI Express a copy is made and that copy becomes an OLI Express Stream OLI ESP User Guide ToolKit e 251 OLI Express Stream The OLI Express Stream is a standalone stream which is either pre existent or must be defined Pre Existing Stream All such standalone streams will appear for selection upon entry to OLI Express The user need only select the desired stream and the stream definition is complete New Stream Upon selecting the New Stream option the user must enter the stream name This is the only action required at this stage of the process OLI Express Chemistry Model Every calculation carried out in OLI must be associated with a Chemistry Model If a stream is pre existent either from an existing process or an existing standalo
323. m constants K m and K x K m is the molal based equilibrium constant and K x is the mole fraction based equilibrium constant The conversion is 22 Also called K values in the OLI parlance OLI ESP User Guide Converting Reported Equilibrium Constants e 554 K m K x x55 508 Where An is the change in moles across the equation excluding water H20 and solids An moles oduct moles ac tant Example 1 No water Let s consider this equilibrium reaction NaOH aq Na OH The software calculates an equilibrium constant K x 7 90627E 08 with An 2 moles product 1 moles reactant 1 Thus the conversion is K m K x 55 5091 7 90627E 08 55 5091 4 38869E 10 Example 2 With water Now let s consider a conversion where water is present H PO4 H20 H30 HPO4 The software calculates an equilibrium constant K x 1 1224E 09 An 2 moles of product 1 mole of reactant 1 This our conversion equation is OLI ESP User Guide Converting Reported Equilibrium Constants e 555 K m K x x 55 5091 1 1224E 09 55 5091 6 23033E 08 Why was there only 1 mole of reactant In our conversion we ignore the moles of H20 in the molality basis the activity of water is unity for the conversion Example 3 With a solid Now let s consider a conversion where a solid is dissolving CaCOs Ca CO3 The software calculates an equilibrium constant K x 9 66059E 13 An
324. m into four distinct physical phases Concentration limits for each of the four phases are specified Heat Exchange This process block is being used to simulate the heating of an effluent stream using a utility water flow From the specified temperatures the utility flow is determined for the required heat duty The following describes each process in more detail Mix Block For this specific application the Mix Block is used to combine two feeds into one stream with the outlet conditions at the bubble point of the stream The simple Chemistry Model previously described in is used for this particular example Process Summary The Mix Block is used to combine two streams into a single stream at its bubble point condition Generally this block is used as part of a process involving several process blocks However for example purposes this block is simulated individually OLI ESP User Guide Process Applications e 338 Process Build On naming the process block e g MIX the first feed stream to the block is named e g FEED1 and its parameters specified as Temperature 25 C Pressure 1 0 atm Total flow 800 mol hr H20 798 CACO3 1 0 NAOH 0 6 The second stream feed stream to the block is named e g FEED2 and its parameters specified as Temperature 30 C Pressure 1 0 atm Total flow 10 mol hr H20 9 0 C13H28 0 1 BENZENE 0 9 The outlet stream from the block is then named e g EXIT Parameters The outlet conditi
325. m of one feed streams and the respective temperature pressure flow and composition must be defined by the user or as a product stream from another Process Block Unit Parameters This facility is accessed using the Action Key and then selecting the Parameters facility The type of equilibrium calculation which will be performed on the inflow stream s can then be selected Choices include Type of Calc Specification Choices Adiabatic P with enthalpy at conditions Isothermal P T Bubble Point PorT Dew Point PorT Vapor Target P or T Vapor Amount or V F OLI ESP User Guide Process Modeling e 275 All specifications of pressure can be made by specifying either a pressure loss across the Mix unit or by specifying the exit stream pressure If the Parameter facility is not used a zero pressure drop across the unit is assumed and the streams will be mixed adiabatically Unit Configuration This facility allows the user to add or delete extra feed streams to the unit and is accessed via the Action Key and then by selecting the Config facility An additional five inlet streams may be defined if required Guidelines 1 When additional streams are to be added to the unit the user must first insure the minimum data requirements for the unit are specified prior to using the Config facility Flow Split Unit This is a conventional process unit which allows a single inlet to be divided into a maximum of 7 outlet streams all with the same temp
326. me Increment 0 01 hrs End Time 0 50 hrs Restart Specifications This option allows the user to specify how often the simulation results are to be saved to a restart file In this simulation we are not interested in these options so the user should Continue to the next screen Unit Specifications The process Units are then identified using a number software keyword and description The keywords which can be used are Entry Tank and Pipe Referring to Error Reference source not found the schematic diagram of the process the following specification is required Unit Number Unit Type Unit Description 1 Entry Waste Effluent 2 Entry 37 H2S04 Stage 1 OLI ESP User Guide Process Applications e 456 3 Entry 37 H2S04 Stage 2 11 Tank Stage 1 Neutralization Tank 12 Tank Stage 2 Neutralization Tank Entry Blocks The downstream nodes for the defined Entry Units Reference Error Reference source not found are specified as Unit Downstream Node Number 1 1 2 2 3 3 As all Entry Units are continuous and start at time O the default settings are used Tank Blocks The Tank Unit operating conditions and respective upstream and downstream nodes are then defined Error Reference source not found shows the required node layout and the tanks are specified as follows Unit Cross Sectional Maximum Upstream Node Downstream Exit Level Area m Level m Numbers Node Numbers m 11 9 62 4 1 2 4 3 2 12 9 62 4 3 4 5 3 2 Note The tank specifica
327. meters can be defined via the Action Key and selecting the Config facility Five options are available Feed Streams This function is optional and allows the user to specify up to 8 additional feed streams to the column Product Stream This function is optional and allows the user to specify up to 8 additional product streams from the column Condenser Reboiler This option allows the user to delete or insert these respective units from to the column Initially the process block does not include the two heat exchanger units on the display Pumparounds This function is optional and allows the user to specify side stream pumparounds if required Pumparounds must be from a lower to a higher stage of the column and the flowrate must be defined Guidelines 1 When defining feed stream compositions and column operating parameters the Enter Key must be pressed after every data entry even if it is zero If this is not performed the data entry is not saved 2 The feed stream conditions must be specified such that no vapor phase species exist in the streams or the column 3 When specifying column flowrates exiting the top stage the organic phase stream is defined as the vapor distillate flowrate OLI ESP User Guide Process Modeling e 289 Environmental Process Blocks This section contains detailed specification requirements for environmental process blocks available in ESP Generally these operations are treatment processes and the unit
328. mple pH is to be evaluated File This facility allows movement of information from screen to disk Three options are available Save This option transfers the user defined data to disk The data is stored under the sample name and is given the file extension BIN Cancel This option allows the user to cancel i e delete a water sample definition OLI ESP User Guide ToolKit e 244 Exit This option allows the user to exit from the respective sample data When using this option the data is automatically saved Output When available this facility will allow the user to send results to the screen printer or disk file Reconcile This facility is previously described in on page and on page ofthis section respectively However if this facility is selected for an existing water sample reconciled for electroneutrality and or pH three options become available Reconcile Summary This option produces a report summarizing the reconcile method previously used and the amount of species added to obtain electroneutrality and or desired pH Re reconcile This option allows the user to re reconcile the water sample data using a different method to that previously selected On selecting this option the various reconcile methods available for use are displayed Reference on page and on page of this chapter for further information Reports This facility is currently not available but it will allow access to result reports for existing
329. mulation Program CSP The Corrosion Analyzer has the ability to produce different kinds of real solution phase stability diagrams as well as to calculate the oxidation reduction potentials for systems which contain oxidation and reduction phenomena In addition the rate of uniform corrosion can be calculated and the underlying polarization curves can be examined The inclusion of an Alloys databank developed by Oak Ridge National Laboratory allows for Pourbaix diagrams for many types of metals Many definitions of a stream start with a laboratory water sample These samples are frequently not charge balanced and have different calculated properties than what were measured The pH of a solution is such a property The Lab Analyzer reconciles the imbalance in charges and corrects for pH errors The ionic representation of the solution can then be converted into a molecular representation for use in other OLI programs OLI Services it the callable version of the OLI Engine OLI provides a refined user interface for solving problems This interface allows access to many major features including Process Unit Simulation in ESP Process which supports a wide variety of commonly used environmental e g bioreactor neutralizer and conventional e g mixer stripper process units Selection and specification of operating parameters is achieved via a series of easy to read displays Flowsheet Simulation also in ESP Process allows a use
330. must be specified as entering the top of the unit and the exit stream must also be named Additionally the type of calculation and operating requirements need to be specified by the user Unit Parameters The calculation type is defined by using the Action Key and selecting the Parameters facility The calculation is specified by Aqueous Species or by Material Balance codes At present only the Aqueous Species calculation option is available The reaction conditions must then be defined The reaction can be modeled adiabatically or isothermally one of which must be selected For an isothermal reaction the unit operating temperature must be supplied by the user Finally the target aqueous ionic species concentration must be specified by the user This target is the sum of all the aqueous species selected by the user OLI ESP User Guide Process Modeling e 294 Unit Configuration This facility is accessed using the Action Key and selecting the Config facility It allows the user to add or delete extra feed streams to the unit An additional five inlets can be defined if required Guidelines 1 When using this process unit the user must insure the solid phase is included in the respective Chemistry Model Definition Reference the Chemistry Models chapter of the OLI Manual for further information 2 When additional streams are to be added the user must first insure the minimum data requirements for the unit are specified prior to usin
331. n Organic fraction Osmotic Pres atm Redox Pot volts OLI ESP User Guide 25 000 1 0000 9 8975E 03 153 32 9 5722E 11 1 4339E 07 1 2930E 14 4 7684E 14 2919 3 2 7572E 03 1 0622E 07 Process Applications e 442 E Con 1 ohm cm 42016 E Con cm2 ohm mol 397 46 Ionic Strength 1 4081 OLI ESP User Guide Process Applications e 443 STREAM MIXED WASTE TO SEPARATE1 FROM MIX1 Temperature Pressure atm pH Total mol hr H20 Co2 H2S04 HCL NH3 SO2 SO3 OHION CO3 ION HCO3 ION HION HSO3 ION HSO4ION NH2CO2 ION NH4 ION NH45S04 ION CLION S20510N OLI ESP User Guide 35267 2 5519E 12 1 9077E 08 3 3612E 08 27921 4 0601E 16 3 2613E 12 4 6785E 15 1 4473E 06 72356 7 3462E 02 1 3876 1 2667E 14 2 9786 54807 26497 4 1630E 08 Process Applications e 444 SO3 ION SO4 ION Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction Solid fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Ionic Strength OLI ESP User Guide 2 6535E 07 71406 6544 4 1 2978E 02 2 4090E 07 7 4125E 04 11337 112 18 71519 Process Applications e 445 STREAM SEPD VAPOR TO FROM SEPARATE1 Temperature C Pressure atm pH Total mol hr H20 CO2 H2S04 HCL NH3 SO2 SO3 Total g hr Volume m3 hr Enthalpy cal hr Vapor
332. n 0 0 Enthalpy cal hr 6 2545E 06 SOLId fraction 1 0000 Vapor fraction 0 0 Organic fraction 0 0 SOLId fraction 0 0 Osmotic Pres atm 0 0 Organic fraction 0 0 Redox Pot volts 0 0 Osmotic Pres atm 49 671 E Con 1 ohm cm 0 0 Redox Pot volts 0 0 E Con cm2 ohm mol 0 0 E Con 1 ohm cm 17347 Ionic Strength 0 0 E Con cm2 ohm mol 174 24 Ionic Strength 1 0000 STREAM 1M CAUSTIC 2 TO PRECIPITATOR STAGE2 OLI ESP User Guide Process Applications e 412 STREAM TO FROM EFFLUENT 3 SEPARATE STAGE2 PRECIPITATOR STAGE2 Temperature C 31 669 Pressure atm 1 0000 pH 7 4078 Total mol hr 614 42 mol hr H20 599 18 HCL 1 6147E 13 FEIIIOH3 6 5486E 03 FECL3 9 0417E 20 NIOH2 78860 OHION 6 5285E 06 CAOHION 8 1053E 07 CLION 7 5281 FETIIT2OH2TON 6 4862E 26 FEIIICL2ION 5 5248E 18 FEIIICL4ION 8 4558E 22 FEIIICLION 4 0790E 18 FEIIIION 5 8148E 16 FEIIIOH2ION 2 9015E 09 FEIIIOH4ION 9 8485E 09 FEIIIOHION 1 0582E 11 HION 5 5241E 07 OLI ESP User Guide MGION MGOHION NAION NICLION NIION NIOH3ION NIOHION CAION Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction SOLId fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Ionic Strength 33418 1 0799E 05 6 3175 4 0347E 05 2 8700E 03 3 8456E 11 4 3402E 06 26823 11299 1 0998E 02 4 1699E 07 1 2941E 03 6 8930E 02 97 999 75349 Proce
333. n constant g CO3 m3 ANOF anoxic growth factor ANAF anaerobic growth factor KINH self inhibition coefficient g subst m3 Autotrophic Bioreaction Rate Constants OLI ESP User Guide Chemistry Models e 199 RATE maximum specific growth rate constant 1 hr YIELD true growth yield g cells g N removed DECAY decay rate constant 1 hr KNH4 NH3 N half saturation constant g NH3 N m3 KOXY 02 half saturation constant g 02 m3 All values for the Bioreaction constants initially are set to default values With multiple substrates composite substrate Bioreaction constants can be set The range and defaults for the constants are Heterotrophic Constants Ranges and Defaults Recommended Range Default RATE 0 1 to 0 8 0 3 YIELD 0 3 to 0 5 0 35 DECAY 0 002 to 0 08 0 02 KSUB 5 to 180 15 KOXY 0 15 KNO3 0 4 KCO3 0 1 ANOF 0 6 to 1 0 0 8 ANAF 0 05 KINF Infinity Individual substrate bioreaction constants can be set either in the Model Definition Sections or in the Bioreactor Block itself overriding the composite substrate constants OLI ESP User Guide Chemistry Models e 200 Autotrophic Constants Ranges and Defaults Recommended Range Default RATE 0 006 to 0 035 0 027 YIELD 0 17 DECAY 0 005 KOXY 1 0 KNH4 0 6 to 3 6 1 0 The constants can also be set in the Bioreactor during Process Build In this way constants can be tuned to individual reactors Temperature Dependent Rate Decay Functions Rather than use the RATE or DECAY constan
334. nd reverse reaction rates to the thermodynamic equilibrium constant stored in the OLI Databases To do this we create a standard model file and add the following section KINETICS REAC1 NH3AQ H20 NH4ION OHION RATE1 SPEC DEFINE FXRATE LNH3AQ ANH3AQ LH20 AH20 DEFINE RXRATE LNH4ION ANH4ION LOHION AOHION DEFINE KF1 3 DEFINE KR1 KF1 KEQ1 DEFINE RATE1 KF1 EXP FXRATE KR1 EXP RXRATE VOLLIQ 1000 This section is added to the end of the model file MOD but before the END statement A special note The standard equilibrium equation in the EQUILIBRIUM section must remain so we can obtain the 14 Tt is beyond the scope of this document to explain how to use non standard reaction kinetics OLI ESP User Guide Using Constrained Reaction Kinetics e 561 equilibrium constant In non constrained reaction kinetics we would be forced to remove the default equilibrium equation The non standard reaction rate syntax applies here with the addition of a new statement In this case we may have several reaction rates and we need to create specific variables tied to the reaction rates Here we have appended the number 1 to denote that these variables are linked to REAC1 KR1 KF1 KEQ1 This forces the reverse rate constant to be constrained by the equilibrium constant KEQ OLI ESP User Guide Using Constrained Reaction Kinetics e 562 OLI ESP User Guide Using Constrained Reaction Kinetics e 563 Chapter 15 Turn off the Run Time Beep Overview
335. nd select the View facility On choosing this function a small menu appears and the relevant information can be selected using the Arrow Keys and Enter Key Choices include CHOICE DISPLAYS REFERENCE DATA QUALITY DATE OLI ESP User Guide Full literature reference Tabulated experimental data values predicted from function relationships contained in the Species Chapter of the Databook Reference on pg Accuracy of the data Last modification date of the information Databook e 102 Plot The Plot facility allows experimental data to be plotted in graphical format To use this facility the experimental data must first be accessed using the Action Key followed by the View facility and selecting the Data function on the succeeding screen The experimental values are then displayed A plot of this data is produced by re using the Action Key and selecting the Plot facility At present a plot can only be displayed on the screen In order for data to be viewed in user preferred units the Units facility via the Action Key should be used prior to selecting the View facility Reference pg Interactions Chapter Data Review The View facility is available to determine full literature references display interaction coefficients the quality accuracy of the coefficients and the last modification date of the information contained in the Interactions Chapter of the Databook To use this facility the user must first highlight the
336. nd the user has limited Databook access Sorption Chapter The Sorption Chapter of OLI Databook contains data needed for ion exchange The molecular weight of the medium the K Equation Coefficients and the Margules Interaction Coefficients are all included here OLI ESP User Guide Databook e 82 This data is usually entered by the user from the Chemistry Models facility lonxEntry rather than being directly entered from OLI Databook Reference on page for further details Redox Chapter The Redox Chapter of the OLI Databook contains the information needed for the automatic generation of reduction oxidation equations Two kinds of information are collected in this chapter 1 Logical association between different oxidation states of the same element For example the elementary species containing elemental Fe and Fe and Fe ions i e FEELPPT FEIION and FEIIION are grouped together This is accomplished by the EQUA ASSO record in the Redox Chapter 2 Equations for inclusion in the Model Definition file if the Oxidation Reduction option is requested by the user at the stage of chemistry model generation Electrical Chapter The Electrical Chapter of the OLI Databook contains the information needed to support the calculation of the Electrical Conductivity in aqueous solutions Locating a Species Various search procedures are available to the user for locating species information and are detailed next Some procedures are c
337. ne stream study the Chemistry Model is automatically connected to the selected stream and the user can move on to Express Calculate If a New Stream is selected the user must then define a Chemistry Model The procedure for defining a Chemistry Model is precisely that which is described in Chapter 4 Chemistry Models in this manual OLI ESP User Guide ToolKit e 252 OLI Express Calculate All ESP Express calculations are done based upon the definition of a single stream This definition consists of a specific temperature pressure total flowrate and relative amounts of the remaining components If the stream was pre existent entry into Express Calculate will cause the full description including the stream values e g temperature to appear If the stream is a New Stream then the value fields will be blank and must be filled out prior to any calculations Alternative Units may be selected via the Action Key The Action Key also provides access to File Normalize and Inflows which have been described earlier There are two principal Express Calculate options e ScratchPad e Surveys ScratchPad This option allows the user to perform individual point calculations on a single stream At present there are eight equilibrium calculations available OLI ESP User Guide ToolKit e 253 Method To use the ScratchPad facility the user needs to define the temperature pressure flow rate and composition of the stream of interest The u
338. ng the Parameters Facility There are three options in the Parameters Facility Diluate Exit Temperature Retentate Exit Temperature Computation Options Each of these options is described below OLI ESP User Guide Process Modeling e 303 Parameter Diluate Exit Temperature Isothermal Set Temperature Temperature Change Retentate Exit Temperature Isothermal Set Temperature Temperature Change Computation Options Value Specify the diluate exit Pressure Specify diluate exit Temperature and Pressure or pressure drop Specify the change in temperature between the inlet and outlet on diluate side Specify the retentate exit Pressure Specify retentate exit Temperature and Pressure or pressure drop Specify the change in temperature between the inlet and outlet on retentate side Specify Current Density Specify the current density in amps cm and the effective transfer Area in cm and the current efficiency in fractions Specify fraction of Total Na in diluate to be removed Specify fraction of the total amount of sodium to be removed The current density is then calculated The effective transfer Area in cm and the current efficiency in fractions must also OLI ESP User Guide Process Modeling e 304 Specify Total Na in diluate outlet Specify the total amount of sodium to remain in the diluate Outlet gmoles The current density is then calculated The effective transfer area in cm and
339. nge species media and sorption interaction parameters into OLI Databanks and OLI Chemistry Models Specification of at least one medium and the ions of interest are required lonxEntry builds the necessary species names and prompts for the necessary thermodynamic data and sorption interaction parameters Private Databanks All ion exchange data media data species data and interactions must exist in either the OLI PUBLIC Databank or in a private databank lonxEntry automatically will create the necessary databank handle much of the bookkeeping associated with private databanks and will prompt the user for the required data as it is needed ACCESSING lonxentry lonxEntry is accessed through the AltEntry facility located in Chemistry Models OLI ESP User Guide Chemistry Models e 202 lonxEntry is organized into four parts lonx Medium lons SOL Species SORPTION Interactions lon Exchange Medium lonx Medium is facility used to enter data about the ion exchange medium An ion exchange medium is described in terms of its charge and its capacity in meq g Capacities for a medium can be estimated from reference data about a similar type of medium Estimations or measurements of the density and heat capacity of the medium are also needed since these are used in estimating the thermodynamic properties of the ion exchange species Media data is stored in a databank It is entered either through lonxEntry in Chemistry Model or th
340. ngine they are set to be constant 0 07kg s in the column calculations For packed column the user is allowed to specify the height of stage column diameter column packing type column packing material and column packing size 1 For sieve tray column 2 the user could set the column diameter weir height froth height and clear liquid height for bubble cap column 3 column diameter is available to be specified by the user for valve tray data 4 column diameter and weir height could be specified The Chilton Colburn analogy has been applied to correlate the heat transfer coefficient with mass transfer coefficient for species 5 The method of Mathur et al 1967 has been adopted to calculate the overall heat transfer coefficients 6 The users also could define their own column type by a user defined subroutine Interface Film Type This function is optional and allows the user to specify the number of liquid interface film segments The default value is 1 If a value more than 1 is set N 1 10 the film discretization method is applied to calculate the concentration profile in the liquid film region This approach is applied to take into account the possible influence of ionic interaction on the species mass transfer in the liquid film In this approach the liquid film is further divided into N films and the Nernst Planck equation and Poisson equation are used to describe the electrolyte fluid in the liquid film The user can choose to use
341. nonannnnnnnnnnnanononnnnncnnnnnnnnnnnnnnncnannnnnnnnns 558 VEION 25 cece iera E TAA EA a cet ee See eee eee Nae ae a 558 Example 1 Standard Reaction Kinetics cccccccccecsssessseeececesseseeaeeeeeceseeseseeeseesseeseeaeeeeeesseeseeaseeees 559 Example 2 Non Standard Reaction KineticS ccocononoononcnnnnnnnnononnnnonnnononnonononnnnonnnnnnnnnnnncnnannnnannnnnnns 561 Chapter 15 Turn off the Run Time Beep cccccconocoocnnnnnnnnononnnnnnnnnnnnnnnononnnnnnnnnnnonnnnnnnnnnnnnnnennnnnnnnnnnannns 564 A ieee ae ee Hida eee ee ie ORAO 564 ASSUIMPUIONS 2 2 cclecedeccaceceslaves ex NEVER aaa Dia da STS Spout ese tenn eyodevuatetatuenuta AA gisetueueede Deneeeeceets 564 A A O A PR 564 Chapter 16 Mass Transfer Multi Stage Process Blocks ccccocononoononnnononononnnnnnncnnonnnnnononcononnnnnnnnnos 568 OU Sie aa ie Se a ee ee ae ee 568 Distillation Strip per Unit ainia it aa a a SA dae di rata c ga 569 Absorber Univ niinen ae a a ieee devin niet ene 577 Extractor Unica a A MAG MNase aa id ee ani a A A 584 Chapter 17 Multistage Condenser TyPes ccccccsccccccsssssssececececesseseeaeeeceesseeseseseeeescesseseaaeeeeeeseessesesees 592 OVETVIEW scasmar deceee cede cies osaivap stil evveceeeevsee loc sacada A cs 592 Condenser tybe iS A eee 592 Partial Condenser Default ooconcocccnonconcconocnnonanonnnocononnncnnnannnnnnononcnnnonnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnns 592 Total Condenser at the bubble point with fixed dist
342. nstant was measured Once the appropriate entries are made press the lt ENTER gt key and a screen will appear which will provide an equation for each stage of complexation plus a column for user entry of LogK mandatory and DeltaH optional Vapor Phase Data Software Keyword Data Description ACEN Species acentric factor TCRI Critical temperature PCRI Critical pressure VCRI Critical volume OLI ESP User Guide Databook e 125 GREF Gibbs free energy of formation HREF Enthalpy of formation SREF Reference state entropy CPRE Reference state heat capacity EQUA Vapor Aqueous phase equilibrium equation Solid Phase Data Software Keyword Data Description GREF Gibbs free energy of formation SREF Reference state entropy HREF Enthalpy of formation CPRE Reference state heat capacity EQUA Solid Aqueous phase equilibrium equation KFIT Equilibrium constant polynomial relationship coefficient values OLI ESP User Guide Databook e 126 Note 1 Either KFIT or GREF HREF and SREF data need to be specified If KFIT coefficients are defined for a relationship then equilibrium can be predicted by the software accordingly However if GREF HREF and SREF are missing then applications involving the enthalpy or volume of the solid phase s will be in error lonic Species When defining data for an aqueous phase ionic species three additional items need to be specified namely Software Keyword Data Description CHAR Specie
343. ntation only Adding a new equation to this section does not expand the program s capabilities OLI ESP User Guide Databook 81 Material Codes And lon Codes Species material and ion codes are also available and can be located either by the respective code number or by the chemical species formula The respective species material or ion code number can be viewed as well as the species chemical symbol ion charge and molecular weight Access to species material codes is an important facility when defining species in private databanks They are also used by the software when defining redox reactions Structures Chapter The Structures Chapter of OLI Databook contains two dimensional drawings of organic molecules for each organic species contained within the databank This drawing is for display purposes only Searching for a species by structure or substructure is not yet available However searches for species can be performed using a variety of methods and are detailed in the following chapter of this section Coprecipitation Chapter The Coprecipitation Chapter of OLI Databook contains coefficients which allow for the prediction of the free energy of ions coprecipitating into a regular crystal solid lattice These coefficients are then used in proprietary OLI formulations based upon a Linear Free Energy LFE correlation and Regular Solution Theory model in predicting the required free energies This implementation is proprietary to OLl a
344. ntial requirement for the modeling of an aqueous system Generally from a user statement of molecular chemical species a Model Definition file is automatically created by the software This file contains a list of the chemical species in each phase i e vapor aqueous molecules and ions and anhydrous and hydrated solids and the corresponding thermodynamic phase and aqueous speciation equilibrium relationships for the system For many OLI applications this created Model Definition file is all that is needed to describe the chemistry of the system However if required the Model Definition can be augmented by the user to include chemical reaction kinetics coprecipitation or bioreactions ESP Chemistry Model OLI ESP User Guide Chemistry Models e 147 The objective in building a Chemistry Model is for the software to create a file containing properties data based upon the Chemistry Model Definition file This step is done automatically by the software The next chapter describes building Chemistry Models involving more than just thermodynamic equilibrium The building of a basic thermodynamic equilibrium Chemistry Model can be divided into a number of easily performed steps which are described below Model Name Initially when building a new Chemistry Model the model must be given a reference name between 1 8 characters in length Once this has been achieved the specific chemistry for the model can be entered Process Chemistry Afte
345. ntrollers during the second part of the simulation The valve override positions should therefore be set to give the required flows The settings are OLI ESP User Guide Process Applications e 462 Valve Valve Override 4 0 715 i e 3x 0 715 5 0 666 i e 1 x 0 666 With the respective valve capacity the actual flow through the valve is obtained The required flows through the valves are available from the steady state process results contained in Neutralizer Block on page 396 of this section The Valve Override valves should be defined as Valve N Deg Valve Override 2 1 0 3 1 0 4 0 715 5 0 666 All valves use the pressure default settings f p 1 shown on the display Pump Specification The user is then prompted to define any process pump operating parameters For this application this specification is not required and the user should Continue to the next screen Control Loop Specification The process control loops are then identified and the controller output destination and algorithm type defined For this particular example velocity algorithms are to be applied as distance of valve stem movement is to be controlled The schematic diagram of the process shown on Error Reference source not found shows the controller positions and the output signal destinations which in this case are valves Therefore the control loop specification is as follows Control loop Control loop output Algorithm Number ID Number Valve Type 1 4 V
346. o be varied to achieve the ScratchPad calculation option e g vary CO2ION to achieve target pH value Last Result To view the last scratch pad calculation Flows To peruse the current flowrates of the components Guidelines 1 It is advisable to perform an Isothermal calculation of the stream prior to performing an adiabatic calculation This allows the user to determine the total enthalpy of the stream and should allow the user to set a reasonable target enthalpy Surveys This option allows the user to perform a variety of alternative multiple case studies to explore the parametric sensitivity of streams to changes in specified variables Upon entering Surveys the user is offered a default pH Survey with default Titrants NaOH HCl without additional Reagents and over the range of pH 2 0 12 0 in increments of 1 0 OLI ESP User Guide ToolKit e 256 The user can either accept this Survey or involve an alternative as in the change section of the menus on the home screen Type Of Survey To change the type of survey the user simply chooses this option from the survey pull down menu This leads to several choices of parametric study including pH The Default Temperature Self explanatory Pressure Self Explanatory Composition Any single inflow may be selected from a list of all inflows Titrants This option can be chosen only for a pH survey The default is NaOH and HCL The user may select any other acid and base which is
347. o remaining chapters OLI ESP User Guide Databook e 121 When specifying a private databank the user must select the New Databank option from the initial display The databank is then identified with a name which can be between 1 8 characters in length The first three characters of the new databank name must be unique i e different from the first three characters of any other databank in the directory the user is working in This completes the generation of a skeletal private databank into which species information can be defined The appropriate chapter of the Databook is chosen and species data entered by using the Action Key and selecting the Edit facility The format for data entry into each chapter is described below Species Chapter This chapter is the most commonly used by the user when specifying species data in a private databank It is possible to specify all the required information which is used in equilibrium calculations in this one chapter of the Databook Method In order to enter data in this chapter the user must first select the Species Chapter of the Databook and name the species to be included A message is then displayed asking the user to confirm that new species data is to be entered into the databank Upon confirmation the user can select the type of data to be specified i e General Information Aqueous Phase Vapor Phase Solid Phase using the Arrow Keys and Enter Key The data is entered by editing t
348. o save the stream composition e Position the cursor on the outlet stream if not already there and enter the name SALTED STREAM and press lt Enter gt e On the parameters list which appears after entering the name of the outlet stream select Isothermal and press lt Enter gt On the parameters screen enter 40 C for the temperature and press lt End gt If the parameter list does not appear press the lt Action gt key and select Parameters from the Action Line Now select Isothermal and press lt Enter gt e Press the lt End gt key to save this block Describing the Flow Split Block e As with previous block select New Block and then Conventional Blocks Now select the Split Block and press lt Enter gt e There are two types of split block a Stream Split block in which a stream is divided into 2 or more streams and a Component Split block in which a specific component is divided into 2 or more streams OLI ESP User Guide Getting Started e 62 Select Stream Split and press lt Enter gt e Type in a suitable name for the split block We recommend FLOW SPLITTER Position the cursor on the blank line and press lt Enter gt From list of available streams select SALTED STREAM and press lt Enter gt e For the Outlet1 Stream enter the name PURGE STREAM This stream will exit the process e For the Outlet2 Stream enter the name RECYCLE STREAM This stream will be recycled to an up stream unit e After pressing the
349. o the sample analysis until an electrically neutral composition is obtained Make Up lon Method When this option is invoked the user enters a single ion which is then adjusted up or down as needed to produce an electrically neutral solution A negative concentration for the make up on lt 0 0 is not permitted Sample Reports On completing an electroneutrality balance evaluation on a water sample the user can access five types of result summaries The results available are e Calc Summary e Electroneutrality e Ionic Composition e Ionic Phases e Scaling Tendency OLI ESP User Guide ToolKit e 237 Method The appropriate report is accessed simply by exercising the View Action following reconciliation and highlighting the report type of interest using the Arrow Keys and then pressing the Enter Key The home screen will contain the Electroneutrality Report immediately following reconciliation Electroneutrality Report This report summarizes the electroneutrality balancing results for the water sample The report details the electroneutrality balancing method used and the amount of ionic species added to the sample to achieve electroneutrality The succeeding pages of the report summarize the species distribution based on the user defined composition data Calc Summary This report summarizes the overall physical and chemical properties of the sample The information available includes Sample temperature Sample press
350. ocess Applications e 478 INPUT H20IN NITBNZIN TOLUENEIN BENZENEIN NACLIN MDCLBNZNIN HCLIN NAOH 1H201N NAOHIN SPECIES SPECIES BENZENEVAP H2OVAP HCLVAP MDCLBNZNVAP NITBNZVAP TOLUENEVAP H20 BENZENEAQ HCLAQ MDCLBNZNAQ NITBNZAQ TOLUENEAQ CLION OLI ESP User Guide Process Applications e 479 HION NATION OHION NACLPPT NAOHPPT NAOH 1H20 7 SOLID SCALING TENDENCY SOLIDS ALL i EQUILIBRIUM EQUATIONS EQUILIBRIUM BENZENEVAP BENZENEAQ H20 HION OHION H20VAP H20 HCLAQ HION CLION HCLVAP HCLAQ MDCLBNZNVAP MDCLBNZNAQ NACLPPT NAION CLION NAOH 1H20 NAION 0H10N H20 NAOHPPT NAION OHION NITBNZVAP NITBNZAQ TOLUENEVAP TOLUENEAQ END OLI ESP User Guide Process Applications e 480 Electrolyte Chemistry Model For Absorber Example The following Chemistry Model describes an aqueous and vapor system The model is generated to simulate the absorption of sulfur from an off gas stream using a sodium hydroxide stream containing trace amounts of sodium sulfide The process is described in Absorber Block on page 371 of this section Process Chemistry The Chemistry Model is created to simulate the absorption of sulfur from an organic vapor stream using a sodium hydroxide aqueous stream in an Absorber Block The following species are identified as inflow species OLI ESP User Guide Process Applications e 481 Species Water Methanol Hydrogen mercaptan
351. ocess recycles part or all of certain streams back to up stream units There are many reasons for this including minimization of waste increase of residence time and purification of product The Application This application extends the previous application by adding a new mix block a split block and a recycle stream We will be adding sodium chloride salt to the process to remove some solids from the solution We will then recycle some of those solids back to an upstream unit to see the effect if any on the amount of caustic required to adjust the pH We will be reusing the previous process NEUTRAL2 Formulating the Process e When selecting the process use the existing process NEUTRAL2 This process is displayed in Figure 2 5 e Ifthe previous process does not exist please review the ESP Process Tour and the Control Block Tour The chemistry model must be modified for this tour in previous tours the chemistry model name was NEUTRAL1 Please add the following inflows NACL NAHCO3 NA2CO3 NA2SO4 NH42504 60r the name you supplied The example file found on the OLI Support website uses the name Neutral3 OLI ESP User Guide Getting Started e 60 You will have to completely regenerate the chemistry model Describing the New Mix Block e Select Process Build from the WORKING IN WHICH MODE menu Then select New Block and then press lt Enter gt Then select Conventional Blocks and then select Mix from the list of
352. om the periodic table The Select facility offers four options All of Selected which lists species containing the selected elements together with any other elements which have not been specified For example if S and O were highlighted in the periodic table the species listed would include H2SO4 Any of Selected which lists species which contain any of the selected elements For the above example H2S and HNO species would be part of the listing Only Selected which lists compounds which contain only the specified elements In the case above this would include SO and SO3 but not the aforementioned OLI ESP User Guide Reference e 531 Amount in Formula which allows the user to select compounds with user defined stoichiometric amounts of an element Elements are selected by highlighting the appropriate element on the periodic table and entering the stoichiometric number of interest adjacent to the selected elemental species For example selecting S with 1 and O with 4 produces a list of sulfates Sort This facility is available after performing a Search by Periodic Table of OLI Databook It is used to list species in a required order Chemistry Order By convention formula elements are alphabetic and the formulas are arranged in ascending amount order i e H H2 H3 H10 Computer Order By convention formulas are alphabetic but any numerics found come before characters i e NasS before NaO S Units This facility i
353. ona A A AAA AE ENE 547 Method 2 Computer wide installation cococononoononnnnnnnonnnnnananonnonnnnnnnnnnnnnononnnnn nn nnnnnnnncnnnnnnnos 547 Chapter 12 PpHESandiMSE ua A AA ad ed Lala 548 OVEVICW iien eeii tE ee OEE E EEEREN A ts 548 OLI ESP User Guide Overview e 12 Definitions of Symbols and Superscripts cccccccccecessesssecececessesecneeeceeeceseeaaececeescesesaeeeeeesseeseaaaeeeeees 548 Definitions OF SYMONS 2 28 cedies tude cavecdeveiea AA dE da dead 548 SUPE sp aaa 549 The Standard Aqueous Model sidegren anneni nea iaeaea eae iae Eea Eea a Eae ra ieee aiak EET 549 A a a a e A Na TE AEB Sa a a aa a 549 Converting to molality based activity coefficientS cconnnconccccnnnnnonononnnnnnnnonannonnnnnnnnonanan on nnnnrcnnnnnn nono 550 Calculating the pH on the MSE H Basis ccccsessssccececesssseaecececeseesnceaeeeeeceseeaaeeeesesseseaeaeeeeseesseeeeens 550 Calculating pH in the hydronium ion basis cccccccccesssssssececececssseseaesececsseseaeseeeescesseseeaeeeeeessesseseesens 551 Chapter 13 Converting Reported Equilibrium Constants ccconoccononcnnnnnonanoannnnnnnnnnnnnnnnnnnncnnnnnnnnnnonnos 554 OO Wisin esa a eh da a eke ded 554 CONVENIO EQUINA ace oie ach a tater hehe a Cede ions eens 554 Example TNO Waters celecie e VOU A E T 555 Example 2 With Waters iaa iii did 555 Example 3 Witha Solid EA tdt ta 556 Chapter 14 Using Constrained Reaction Kinetics cononconocncnnnno
354. onal entered lines and the Model Solver and related files cannot be generated User Defined Rate Expressions This facility allows for a very flexible description of chemical reaction kinetics to suit the user s specific requirements Generally this function is used if the reaction kinetics to be considered do not conform to the conversion type or standard rate type kinetics described previously OLI ESP User Guide Chemistry Models e 178 Data Entry To use this function the keyword SPEC must first be entered in the RATE record of the Model Definition file RATEn SPEC The user can then specify the user defined relationships of interest Define Each relationship must be preceded by the keyword DEFINE and can consist of coefficients expressed as real values and or software recognized variables The syntax and rules for the DEFINE statement are the same as those described in the Equations Section Refer back to pg of this chapter Guidelines For Rate Defines 1 The order in which user defined variables are defined is important For example if a user defined variable is to be used in a succeeding user defined relationship the variable must be determined prior to the relationship definition Example This description of how to define a chemical reaction can be summarized with a simple example Consider the following reaction aA bB cC dD where a b c d are stoichiometric coefficients and A B are reactant species
355. oncentrations can be expressed in mg l ppm or molal The required units are selected using the Action Key and selecting the Units facility Dissolved Gases The concentrations of dissolved gases for any dissolved gases included in the Chemistry Model inflow list are defined in this section The concentrations can be expressed in mg l ppm or molal The required units are selected by using the Action Key and selecting the Units facility OLI ESP User Guide ToolKit e 231 Neutrals Organics The neutral and organic species concentrations for any compounds included in the Chemistry Model inflow listing are defined in this section The concentrations can be expressed in mg l ppm or molalities The required units are selected using the Units Facility Guidelines 1 It is advised that the user select the required concentration units prior to entering any values Once selected these units should be used for the complete species concentration specification 2 If the units are changed during a specification the concentration data previously defined by the user will not be converted to the selected units Sample Qualities This section allows the user to define specific qualities about the water sample to be analyzed These values are not currently used in the calculations however they are stored with the other information about the sample and are available for reference Some of the qualities which can be defined are Biochemical Oxygen Dem
356. onditions specified as Temperature 100 C Pressure 1 atm Total Flow 112665 gmols hr H20 106078 NAOH 4542 50 OLI ESP User Guide Process Applications e 371 NA2S 1362 75 NA2CO3 681 375 On specifying the stream conditions its entry point into the column needs to be defined The feed location is stage 6 and it is specified by changing the displayed value of 9 The vapor stream entering the bottom of the unit is then named e g OFF GAS with its phase enclosed in i e VAP and its parameters specified as Temperature 127 C Pressure 2 36 atm Flow 26697 mol hr H20 13861 METHANOL 10626 H2S 1105 MEMERCAPTN 1105 The top and bottom exit streams from the block are then identified e g SCRUBBED GAS and WASTE LIQUOR Configuration In order to improve methanol recovery from the top of the column a reboiler is to be included on the Absorber Block This is achieved via the Action Key selecting the Config facility and choosing the Reboiler option from the following menu The Absorber Block display is automatically updated to include the reboiler Parameters On naming the column exit streams the column operating conditions are defined This is achieved via the Action Key Pressure Profile The top and bottom column operating pressures are defined as 1 atm Column Estimates The column operating temperatures are as follows Stage Temperature 6 90 OLI ESP User Guide Process Applications e 372 1 110 The vapor d
357. ononanccnanacananananinnos 157 Model Name siiticadoain ici 148 MSE uo 19 20 70 71 168 547 549 550 553 MSMPRCrystallizer cc ccesccsssessssceseeeseessssesseeeenes 272 N Neutralizer 29 49 55 272 290 293 311 314 316 390 396 397 398 436 454 458 459 461 463 490 New Block 48 49 55 56 57 61 62 398 406 O OLI SySteMs as 15 20 71 107 545 P Parameters 62 63 207 275 277 278 279 280 281 282 285 288 292 293 294 295 296 297 298 299 300 303 307 308 310 311 312 313 314 315 316 317 319 320 321 322 323 339 343 347 361 367 372 377 392 393 397 398 405 407 416 421 422 437 438 535 567 569 570 577 578 583 584 PILZER E E A E Precipitation Point Precipitator 29 272 290 294 295 311 314 316 390 404 405 406 407 497 Process Analysis 28 29 45 50 64 146 254 262 265 266 327 329 331 340 344 348 362 364 368 373 374 378 393 394 398 407 417 420 423 438 536 537 Process Build 28 29 45 47 61 146 177 201 225 243 244 262 263 265 325 326 331 333 339 342 346 360 366 371 376 391 396 398 404 407 415 420 422 436 535 Process Chemistry 148 335 474 477 480 484 490 497 512 Process Stream Results oooonnnncccccnnonocaccccccncnnns 50 57 66 Reaction Kinetics 15 167 173 211 212 473 474 512 557 558 560 Reactor
358. ons scaling indices and exchanger duties etc Display Material Balances After the simulation has been completed this area is used to display the overall process material balance Calculate In order to perform the steady state calculation for the process the Calculate option is used This is achieved by selecting this function from the Analysis Area using the Arrow Keys and Enter Key OLI ESP User Guide Process Modeling e 328 The calculation is performed in stages Initially the Chemistry Model is compiled linked and then executed for the process case The equilibrium stream properties are then determined for all user defined process inflows then the individual block conditions are evaluated for the process Finally the steady state process outlet condition is determined Additional Facilities Process Analysis provides additional facilities to those previously described for the user to perform various operations Access to the required facility is obtained via the Action Key and selecting the appropriate facility Facilities available are CalcAids Recycle Restart File The facilities available are described by screen Option heading below Calcaids This facility gives the user additional control over the calculations Four options are available Set Guess Set Trace Set State Set Order Set Conv Set Guess This option allows the user to guess a concentration for any species in any stream It is especially useful for s
359. ons in the column operation For example vapor and or OLI ESP User Guide Process Modeling e 285 liquid composition specifications stage operating temperature and vapor and or liquid stream component flowrate specifications can all be achieved Exchanger Duties This option allows column heat exchanger duties to be specified For columns using a condenser and or reboiler the user must define duties for the respective units The End Key returns the user to the process block display Tray Efficiencies This function is optional and allows the user to specify Murphree efficiencies for the column stages If no data is entered the stage efficiency is assumed to be 1 0 The End Key returns the user to the process block display Tray Hold Up Volumes This function is required for columns whose Chemistry Model contains rate limited reactions This facility allows the user to specify both liquid and vapor hold up volumes for specific column stages The End Key changes the display and returns the user to the process block display Column Configuration Additional column parameters can be defined via the Action Key and selecting the Config facility Five options are available Feed Streams This function is optional and allows the user to specify up to 8 additional feed streams to the column Product Stream This function is optional and allows the user to specify up to 8 additional product streams from the column Condenser Reboiler This option al
360. ons of the block outlet stream are defined using the Action Key and selecting the Parameters facility The Bubble Point Temperature equilibrium calculation should be selected varying the temperature of the stream with no change in the pressure OLI ESP User Guide Process Applications e 339 The format of the process block display is MIX Mi Process Analysis The process definition is now complete and should be saved The case is executed using the Process Analysis mode of ESP Summary On completing the Process Analysis a summary of the results can be requested using the Summary mode The output at the end of this section summarizes the process results for this example The inlet and outlet streams for the Mix Block are shown on an ionic basis as follows OLI ESP User Guide Process Applications e 340 Stream Phase Temperature C Pressure atm pH Total mol hr Flow Units H20 co2 CACO3 NAHCO3 OHION CAION CAOHION CO3ION HCO3ION HION NACO3ION NAION CAHCO3ION C13H28 BENZENE Total g hr Volume L hr Enthalpy cal hr STD Lig Vol L hr Density g L Vapor fraction Solid fraction Osmotic Pres atm lonic Str Molal lonic Str Mol Fra OLI ESP User Guide FEED1 FEED1 FEED2 FEED2 EXIT EXIT EXIT as es use 799 6032 0 99838 8 977 1 023 809 4481 0 998357 0 15513 798 3992 8 9577770 042223 807 3949 o0 004291 a 33612 9 286 13 30512 a 0 000275 0 99838 0 000279 0 9988
361. oolkit a component which provides access to several important facilities including OLI Express convenient stream studies OLI WaterAnalyzer feed stream definition based upon a water analysis and ProChem dynamic simulation data regression etc OLI ESP User Guide Process Modeling e 261 ESP Process has four stages modes for working with a process Chemistry Model Process Build Process Analysis Summary The Chemistry Model takes the user specification of the molecular species for a process along with any supplementary information which might be required and builds the necessary Model Definition and Model Solver support files needed for the specified chemistry Reference the Chemistry Models section of the OLI Engine Manual In Process Build individual process blocks are selected by the user and linked together if required to form a flowsheet User data for the unit are specified modified and displayed Stream names are used to connect the individual units This document considers this function in more detail Process Analysis allows for the execution review and analysis of a process simulation using the information defined in Chemistry Model and Process Build Summary combines the results of Process Analysis into one single file with a number of output and export options At present process analysis results can be exported to the disk or the printer Data can be expressed on an ionic or molecular basis in a variety of units
362. ophic 22 156 68269 5 0434 Dissolved 02 Saturated mg l 6 3477 Nutrient amp Molecular Utilization Required for Heterotrophic NH3 Nitrogen g hr Phosphorus g hr Oxygen Utilization g hr Production NO3 Nitrogen g hr Cells 24 597 4 9194 2184 9 Autotrophic 0 0 Autotrophic Cells Cell Production amp Substrate Utilization OLI ESP User Guide Process Applications e 432 Heterotrophic Autotrophic Observed Growth Yield 25995 g Cell g COD Substrate in Total Feed g COD hr 9680 2 from Reactor g COD hr 6147 3 Utilization 3549 4 g Subst COD hr Cell Production 1064 8 0 0 g Cell hr BioReaction Rates Heterotrophic Autotrophic Cell Production g Cell m3 hr 3 5494 0 0 Cell Decay g Cell m3 hr 47384 0 0 Subst Util for Energy 4 5796 g Subst m3 hr Aerobic Fraction 99063 Anoxic Fraction 0 0 Anaerobic Fraction 9 3713E 03 OLI ESP User Guide Process Applications e 433 NH3 N Util for Energy g N m3 hr 0 0 BioReaction Constants Max Specific Growth Rate True Growth Yield Decay Rate Subst Half Sat Constant NO3 N Half Sat Constant NH3 N Half Sat Constant 02 Half Sat Constant co3 C Half Sat Constant Anoxic Growth Factor Anaerobic Growth Factor Andrews Self Inhibition Coef Max Specific Growth Rate True Growth Yield Decay Rate Subst Half Sat Constant NO3 N Half Sat Constant O2 Half Sat Constant OLI ESP User Guide Composite Heter
363. or present and the electrical potential of the solution can all be determined using this section Method In order to include an equation specification the Model Definition file must first be created and then edited using the Action Key and choosing the Sections facility From the resultant list displayed the Equations option is chosen followed by Continue The Model Definition file is displayed and can be edited as required by inserting the relevant data at the end of the equilibrium equations listing Note The data insertion must be prior to the final END statement displayed in the Model Definition file Data Entry Initially the Equations section must be identified with a header record comprised of the single keyword EQUATIONS inserted into the Model Definition file The user variables can then be defined on succeeding rows of the file Generally an Equations section will be of the form OLI ESP User Guide Chemistry Models e 164 EQUATIONS DEFINE user variable expression END Syntax Of Define Statements Each statement must begin with the keyword DEFINE followed by an equation DEFINE user variable expression The user variable in the DEFINE statement must be a unique name of 1 15 characters in length The expression which calculates the user variable must consist only of Software recognized variables e g T PT a complete description is in Appendix Previously defined user variables Numerical coefficients expre
364. os 474 Chemistry Model tt A A AAA A 474 Electrolyte Model For Stripper Example cccccccccccsssssssscececscsssesesaeeececeseseaeeeeeesesssesssaeseeeessessasa ees 478 Electrolyte Chemistry Model For Absorber Example ooooooccccconononooncnnnncnonononnnnnnncnnnananonononncnnnanononnos 481 Electrolyte Chemistry Model For Solvent Extractor Example coconoconccccnononooooncnonnnnnnononnnnononnnnnnnnnnns 485 Electrolyte Model For Neutralization Example coconoococccncnncononoonnnnnnnnnonnnnonnnnnnncnnnno nn nnnnnnnnanannnonannns 491 Electrolyte Chemistry Model For Precipitator Example cconnnccocccnnnnononononnnnnononnnanonannnnnnncnnnnononnos 498 BIC e dd a Las 503 Non Electrolyte Chemistry Models ccccsessscccccesssesseaeeeeeceseesesaeeececesseeaaaeeeseessessesaeaeeeseeseeseaesseeeee 513 Non Electrolyte Chemistry Model With Selected Species Equilibrium ooocccccnononoooanononanannnos 513 Chapter 8 Dynamic MOdelING ssa EA at A E O Ee 518 DynaChem Overview ERAT ele ee Aca ee ees VSEE aes A Re 518 Description Of Dyna Che Miisan aieiaa a AA A be esas ave 518 PRI OSO PV A A E AA LA e td 518 SEU a A A A A TE 520 Interactive Capability iia a A A see iaa 521 UNit SPECIAL A A Lt A da ae 521 OLI ESP User Guide Overview e 11 A A ESSO SRA QUOTA ARTE ated SUA PETER SRT 521 Tank Uni daa 522 Pipe Uds 522 Valve SpecificatON ji A A ac 522 Vlad e e lcd dd 523 Valve Stem POSITION ssusiiisana e a a ASAS et
365. ot converted to the newly selected display units The concentrations will be converted if necessary during any calculations OLI Express Overview OLI Express offers the user a powerful option for carrying out various alternative studies with respect to single process streams There are four distinct steps to OLI Express as follows e Stream Definition e Chemistry Model e Express Calculate e Summary Stream Definition Stream Definition provides a means of identifying the specific stream to be studied A stream can be either stand alone or be from an existing process flowsheet Chemistry Model Chemistry Model provides a means of linking the stream with a specific Chemistry Model Express Calculate Express Calculate provides a means of carrying out the desired study OLI ESP User Guide ToolKit e 249 Summary Reports to disk or printer are located in this step OLI ESP User Guide ToolKit e 250 OLI Express Stream Definition OLI Express offers the user a powerful system for carrying out various alternative studies with respect to single process streams The first step is to identify the stream to be studied There are two distinct types of streams e ESP Process Stream This is a stream which is contained within an existing ESP Process e OLI Express Stream This is a stream which is standalone defined within OLI Express specifically for the purpose of stream study Such a stream can either already exist or can be a new strea
366. otal liquid may be split by using fractions or flows Once one fraction is specified e g the fraction of the total liquid split to the filtrate stream the other is known and cannot be specified e g the fraction of liquid split to the solids stream The total liquid may be split by specifying the flow of liquid OLI ESP User Guide Process Modeling e 321 in moles hr grams hr or m hr to one of the outlet streams Likewise once one flow is specified the other is known and cannot be specified The total solid may be split by using fractions or flows or the solid may be split by specifying the fraction or flow of specific solid species to each of the outlet streams A combination of the two may also be used That is you may split one or more individual solid species by fraction or flow and then split the remainder of the solid by an overall fraction or flow Since the solid may be split by individual solid species the resulting solid portion of each of the outlet streams are not necessarily of the same makeup Guidelines 1 The only inlet stream allowed is the feed stream 2 The entire liquid is split by fraction or flow to the two outlet streams filtrate and solids 3 When splitting the solid individual solid species may be selected Any solid species not selected will be split using the overall solid split fraction or flow Thus the makeup of the solid in the filtrate stream will be the same as the makeup of the solid in the solids s
367. otrophic Autotrophic 0 0 2 0000E 02 1 hr 0 0 g Cell g COD 10000 g Cell g N 0 0 5 0000E 03 1 hr 0 0 mg 1 0 0 mg 1 1 0000 mg l 0 0 1 0000 mg l 0 0 mg 1 0 0 0 0 0 0 mg 1 WASTE 20000 1 hr 30000 g Cell g COD 2 2000E 02 1 hr 22 000 mg l 40000 mg l 15000 mg l Process Applications e 434 C03 C Half Sat Constant 10000 mg l Anoxic Growth Factor 80000 Anaerobic Growth Factor 40000 Andrews Self Inhibition Coef Infinite mg l ACETACID Max Specific Growth Rate 36000 1 hr True Growth Yield 35000 g Cell g COD Decay Rate 2 0000E 02 1 hr Subst Half Sat Constant 40 000 mg 1 NO3 N Half Sat Constant 40000 mg 1 02 Half Sat Constant 15000 mg l C03 C Half Sat Constant 10000 mg l Anoxic Growth Factor 80000 Anaerobic Growth Factor 0 0 Andrews Self Inhibition Coef Infinite mg l OLI ESP User Guide Process Applications e 435 ESP Control Block Applications This chapter describes in detail specific applications for the ESP Control Blocks The ESP Control Blocks described in this chapter are e Manipulate e Controller The Manipulate and Controller will be used in conjunction with a Mix to model a neutralizer Manipulate Controller For this application CONTROL the process example described in Chapter 2 Getting Started TOURING OLI A Tour of ESP Process on page 30 will be used replacing the Neutralizer with Manipulate Mix and Controller Blocks See Error Reference source not found The Chemistry Model for thi
368. ould then be re generated and a water analysis evaluation repeated lonic Composition Report This report summarizes the full speciation of the sample without distinguishing physical phases lonic Phases Report This report summarizes the full speciation of the sample distinguishing physical phases It is advisable to perform an electroneutrality reconciliation on the sample prior to reconciling pH This allows the user to set the calculated pH of the sample based on the user defined composition data and analyze the composition of the sample further OLI ESP User Guide ToolKit e 239 pH Reconciliation To perform a pH reconciliation the user should re access the sample pH data Reference on pg and specify the required value as a Measured pH The Action Key should then be used and the Reconcile pH facility chosen This displays a menu showing the two reconcile methods available The sample pH can be reconciled either by using a user specified inflow or by the addition of NaOH or HCI Select Titrant On selecting the Choose Inflows option a message is displayed informing the user the specified pH is either greater or less than the Calculated pH determined during the electroneutrality balance The message also informs the user that a suitable acid or base chemical needs to be added to the sample in order to meet the defined Measured pH value On selecting Continue and pressing the Enter Key a list of molecular species contained within th
369. ous exit stream must be defined The feed stream must be defined by the user or be a product stream from another Process Block Phases which would exist at outlet conditions but are unnamed are added to the aqueous stream Both streams must be named and the inlet temperature pressure flow and composition must be specified Units Parameters Concentration limits can be defined for phase distribution among the outlet streams and is achieved via the Action Key and then by selecting the Parameters facility These phase distributions include Distribution Stream Suspended solids Liquid outlet stream Entrained liquid concentration Vapor outlet stream Dissolved liquid Solid outlet stream Dissolved vapor Liquid outlet stream Dissolved aqueous phase Organic outlet stream Dissolved organic phase Aqueous outlet stream The liquid outlet is the combined aqueous and organic outlet streams OLI ESP User Guide Process Modeling e 278 When the specified limits are exceeded for a particular phase distribution the surplus quantity remains in its respective phase outlet stream Conversely when one specified phase distribution requires all of the phase the specification is satisfied and that phase is eliminated For example if the amount specified for the dissolved vapor in the liquid is greater than the amount of vapor present then all of the vapor is put in the liquid outlet and the vapor outlet is set to zero If two specified phase distribu
370. owever these valves are to be modulated either manually to produce process disturbances or by controllers during the second part of the simulation Therefore valve override settings are required Valve 1 the effluent stream inlet valve is set to give a constant flow of 100m3 hr during the first part of the simulation and is then used to produce random process disturbances during the second part The valve settings are defined as valve override positions This is achieved as a vector input and the user should enter an for the override specification This accesses a display in which the valve positions are defined The following data should be specified Time hrs Valve open position 0 0 831 0 52 0 917 0 55 0 833 0 60 0 75 0 66 0 833 0 70 0 917 0 72 0 833 0 73 0 917 0 79 0 833 Note The initial valve position produces an effluent flow of approximately 100m3 hr i e 120m3 hr x 0 833 valve stem for the first part of the simulation The remaining positions are random 10 changes in flow for use in the second part of the simulation Valves 2 and 3 are tank discharge valves from the two stages and are to remain open for the complete simulation Their respective override positions should therefore be specified as 1 Valves 4 and 5 are the sulfuric acid dosing control valves During the first part of the simulation the valves are set to give flows of 2 15 and 0 666 m hr respectively The valves are the modulated by the pH co
371. pec 1 Spec 2 Neutralizer pH Pressure Precipitator Reactor Split OLI ESP User Guide Temperature Composition Spec Value Temperature Duty Pressure Holdup Volumes on Non Aq Reactor Split Fraction N Process Modeling e 311 StripperExchanger N Duty Side Draw Liquid and Vapor Flows Pumparound N Flow and Temperature Unit Parameters Controller parameters can be set which guide the convergence of the Controller Block These optional parameters are accessed via the Action Key and then by selecting the Parameters facility The parameters which can be set are StepSize Method One of three calculation stepsize methods can be selected The Slope Technique is the default Slope Technique the slope between the last two guesses determines the next guess unless the step size minimum or maximum is exceeded This is the fastest technique provided there are no large differences in slopes as there are in titration curves or precipitation curves Half Interval a new minimum or maximum is computed each iteration and the new guess is based on min max 2 This is a conservative technique but a solution is assured for unimodal functions Bracketed Slope as with the Half Interval technique a new minimum and maximum is computed each iteration The slope is then used to calculate the next guess rather than min max 2 Bounds The upper and lower limits of the process block parameter and the stepsize can be set The de
372. pecification of two feed streams or via a single feed stream and a user specified Parameter see below which specifies the split fraction to be applied to the feed Data Requirement The unit s stream inflow s and exit flows must be given distinct names This enables streams and units to be recognized and linked together when building a complex process A minimum of one conventional feed stream and one additional optional permeate feed stream together with their conditions must be defined by the user or must be a product stream from another process block Unit Parameters This facility is accessed using the Action Key and then selecting the Parameters facility The parameters available are as follows OLI ESP User Guide Process Modeling e 300 Parameter Computation Option General Flow Option Capacity per Stack Geometry Transfer Area Spacer Thickness Ratio Cell Pairs Stack Stacks Stage Number of Stages Electrical Limiting Polarization Exponent Safety Factor Current Efficiency Resistance Coefficients for Each Stage Species Selected Cations and Anions OLI ESP User Guide Value Comment Calc of Stages or User Selection Cation Out Conc Frac Demin Fraction of Feed as Diluate Only if using 1 feed User Provided User Provided User Provided Default Provided User Provided User Provided User Provided Default Provided User Provided Default Provided User Provided Default Provided User Provided
373. perating temperatures organic distillate and liquid reflux flow estimates to be specified The estimates for top and bottom stage temperatures as well as organic distillate and liquid reflux flowrates must all be specified by the user The End or Quit Key is used to change displays Spec Controls This function is optional and allows the user to manipulate parameters e g heat exchanger duty to meet specifications in the column operation For example vapor and or liquid composition specifications stage operating temperature and component flowrate specifications can all be made OLI ESP User Guide Process Modeling e 288 Exchanger Duties This option allows column heat exchanger duties to be specified For columns using a condenser and or reboiler the user must define duties for the respective units The End Key returns the user to the process block display Tray Efficiencies This function is optional and allows the user to specify Murphree efficiencies for the column stages If no data is entered the stage efficiency is assumed to be 1 0 The End Key returns the user to the process block display Tray Hold up Volumes This function is required for columns whose Chemistry Model contains rate limited reactions This facility allows the user to specify both liquid and vapor hold up volumes for specific column stages The End Key changes the display and returns the user to the process block display Column Configuration Additional column para
374. ple ionic species composition should only be converted to an OLI Stream if it has previously been reconciled for electroneutrality OLI ESP User Guide ToolKit e 243 2 Lab Entry Chemistry Models are specific to the WaterAnalyzer facility and cannot be used in conventional processes defined in the Process Blocks section of ESP Process Build Hence if a water sample is converted to an OLI Stream and sent to an ESP process the user must insure the Chemistry Model for this process include all the molecular species defined in the OLI Stream as Model Inflows The system will prompt the user for any missing inflows in the new process The user then should re make the Chemistry Model so that the process can be simulated WaterAnalyzer Action Key Facilities In addition to those facilities already described in the previous WaterAnalyzer chapters of this section others are available to the user to perform various operations Some functions are screen specific i e only available on certain screens Access to the required facility is obtained via the Action Key and selecting the appropriate facility The available facilities are described by screen option heading below The options are presented alphabetically Calculate pH This facility is available to allow the user to evaluate the water sample pH at specified isothermal conditions On selecting this facility the user must define the sample temperature and pressure of interest for which the sa
375. process can be defined as any part of a process which can be isolated based upon homogeneity and equilibrium These may include process equipment such as tanks and pipe sections but are also used to define schedules of mass energy inflows to a process as a function of time During a simulation packets of mass energy are introduced to a Unit over a series of time increments defined by the user These packets of mass energy are combined with the mass energy already present in the Unit and the equilibrium condition determined Based upon user defined Unit parameters e g tank volumes liquid levels etc packets of mass energy exiting the unit are determined and placed at collecting points called Nodes Nodes Nodes can generally be considered as connecting pipelines through which stream flows from one Unit to another Flow through these connections can be restricted or controlled with the addition of manual or automatic control valves Thus the transmission of mass energy from one Unit to another is achieved by accepting packets of mass energy from Upstream Nodes and depositing packets of mass energy at Downstream Nodes Node Order The computation order of the inner tier is defined by the user and is known as the Node Order The specification of a Node in the computation order results in the Unit computation for which that Node is a Downstream Node The Node Order specification is at the discretion of the user but can be manipulated to
376. ption to input data on an ionic basis is advantageous since laboratory water sample analysis data often the basis of an aqueous simulation study is normally expressed in terms of ionic species concentrations Stability Diagrams a facility applicable to REDOX systems available in CSP Corrosion which generates two dimensional phase stability diagrams with coordinates of Eh pH normally referred to as Pourbaix Diagrams Eh species amount and user defined specifications Open Architecture problems are formulated from a series of easy to follow screens An import facility allows interfacing to other databanks Calculation Techniques OLI ESP User Guide Overview e 18 OLI uses a highly advanced thermodynamic and mathematical framework for predicting the equilibrium properties of a chemical system This predictive framework is based upon e the Revised Helgeson Equation of State for predicting the partial molal standard state thermodynamic properties of all species including organics in water e the Bromley Zemaitis framework for the prediction of excess thermodynamic properties of ions e the Pitzer and Setschenow formulation for the prediction of the excess thermodynamic properties calculation of molecular species in water and e the Enhanced SRK Equation of State for the prediction of vapor and non aqueous liquid phase thermodynamic properties This enhanced equation of state applies to organics which are sparingly soluble in water
377. r basis Thus the total flow for the stream WASTE WATER on this page 525 01 mol hr differs from the total flow that was entered 500 mol hr WASTE Stream WATER STEAM TOPS BOTTOMS Phase Mixed Vapor Vapor Aqueous Temperature C 25 115 48 3311 115 259 Pressure atm 1 1 5 1 38 1 49999 Flow Units mol hr mol hr mol hr mol hr H20 358 0042 99 4743 8 57399 448 904 BENZENE 25 59461 25 5946 4 74E 11 HCL 1 97E 11 3 69E 10 7 51E 10 MDCLBNZN 2661513 26 6152 4 74E 11 NITBNZ 35 82043 35 7204 0 1 TOLUENE 28 95152 28 9515 4 74E 11 OHION 4 09E 07 9 74E 06 HION 4 09E 07 9 74E 06 NAION 25 0143 25 0143 CLION 25 0143 25 0143 Total mol hr 525 0145 99 4743 125 4557 499 0326 Total g hr 209009 1792 06 131316 9561 38 Volume m3 hr 2 06322 2 08831 2 19155 0 00910225 OLI ESP User Guide Process Applications e 369 Enthalpy cal hr 2 55E 07 5 68E 06 1 16E 06 3 24E 07 0 1718909 _ Vapor fraction 1 000002 Solid fraction Organic fraction BLOCK NAME STM STRIPPER BLOCK TYPE Absorber Duty cal hr 0 0 In Out Rel Diff Total Mass g hr 22692 9 22692 9 4 84306E 13 Total Energy cal hr 3 12199E 07 3 12200E 07 5 19916 Column Profile Stage Temperature Liquid Rate Vapor Rate Pressure C mol hr mol hr atm 10 48 33333 453 4518 125 4546 1 379967 9 68 31111 466 429 53 89585 1 399973 8 68 66667 466 5
378. r specific column stages The End Key changes the display and returns the user to the process block display Condenser Type This function is optional and allows the user to specify the type of condenser If no data is entered the condenser is assumed to be partial condenser The End Key returns the user to the process block display Except those options above there are three more options available for the mass transfer limited column Mass Transfer Parm This option allows the user to specify vapor liquid mass and heat transfer coefficients on each stage of the column The coefficients are overall coefficients and apply to all components The interfacial transfer area must also be specified If the same coefficients are used throughout the column the coefficient may be varied to meet a composition specification by means of the spec control parameters The End Key returns the user to the process block OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 571 display If the mass and heat transfer coefficients are not specified by the user then the software will calculate them based on column type the user chooses Column Type This option allows the user to specify column type and the specific parameters There are four column types available Packed column Sieve Tray and Bubble Cup and Valve Tray The End Key returns the user to the process block display Since one of the transport properties surface tension is not available in OLI E
379. r a value for temperature at which to evaluate the vapor pressure equation Fill in any value for temperature press lt Enter gt and the corresponding calculated value will be computed and displayed If the temperature entered is outside the displayed temperature range for the fit of vapor pressure a warning message will be displayed on the message line at the bottom of the screen Dynamically Changing the Units for OLI Databook Displays e We can now press the Quit Key and return to the Action Bar To continue the tour you should use the left arrow key to highlight the Units facility on the Action Bar Press lt Enter gt to pop up the window which allows changes to the display units e The cursor will be active on the field which allows entire default systems of units to be set Using the right arrow toggle to ENGLISH units and press lt Enter gt to activate these units At this point all scalar OLI ESP User Guide Getting Started e 40 values should be changed to the new system of units If you press the Action Key to go back to the Action Bar and then the right arrow to go back to Evaluate and then lt Enter gt to reactivate the calculator mode you will now see the displayed temperature range for the fit in the new units You can now repeat the earlier type of calculation but in the new system of units When done press lt Esc gt repetitively to back out to the Chapter Selection window of OLI Databook Viewing the Experimental
380. r heavier petroleum products and is often carried out under vacuum Sometimes as low as 1 mm Hg The results are converted internally in the OLI model generator to a TBP True Boiling Point Curve This curve is then fit to a spline to smooth the curve The cuts are taken from the spline ASTM D2887 Uses gas chromatography to produce the distillation curve and is applicable to a wide range of petroleum products The results are always reported on a volume percent basis The results are converted internally in the OLI model generator to a TBP True Boiling Point Curve This curve is then fit to a spline to smooth the curve The cuts are taken from the spline OLI ESP User Guide Chemistry Models e 152 TBP This is the true boiling point curve These curves in practice are difficult to obtain The other methods are usually used instead After selecting a method the bulk density of the assay is entered Average Bulk Density Only Enter one value Figure 4 5 Entering the assay bulk density The density units for the average bulk density are Specific Gravity Unitless API Gravity Degrees API API This is calculated via the following equation API 60F a N 131 5 SG 60F SG is the specific gravity at 60 F Watson K The Watson K has no units but is calculated via OLI ESP User Guide Chemistry Models e 153 NBP K SG Where NBP is the normal Boiling point and SG is th
381. r mol hr H20 2 4865E 02 5 9556E 02 CO2 6 2907E 05 NH3 1 5754E 00 SO2 1 1521E 10 OHION 4 4796E 00 4 8729E 04 CO3ION 1 4225E 02 H30ION 1 0738E 13 1 8788E 08 HCO3ION 5 5992E 02 HSO3ION 1 7551E 03 NH2CO2ION 5 4431E 02 NH4ION 1 8970E 00 SOSION 3 3547E 01 H2S04 4 9849E 22 HCL 1 6769E 17 SO3 HSO4ION 6 4181E 08 OLI ESP User Guide Getting Started e 51 CLION 2 6498E 01 SO4ION 2 6498E 00 NAOH 1 1565E 10 2 5057E 14 NAION 4 4796E 00 4 4796E 00 Totalg hr 4 6588E 03 1 1192E 04 Volume m3 hr 4 4867E 03 1 0935E 02 Enthalpy cal hr 1 7469E 07 4 1533E 07 Density g m3 1 0384E 06 1 0235E 06 Vapor fraction Solid fraction l Organic fraction Osmotic Pres atm 4 8753E 01 2 1601E 01 Redox Pot volts lonic Strength 1 7389E 02 1 5450E 02 Please see http support olisystems com Documents Manuals OLI ESP for the latest values for this output OLI ESP User Guide Getting Started e 52 An Advanced Tour of ESP Process Now that we have completed the tour of the essential elements of ESP we can now proceed on to some more advanced topics One of these is the use of a unit operation called a control block Controllers can be employed to set specifications for temperature pressure pH composition or flow on any stream in the flowsheet and then to adjust appropriate flowsheet unit or stream parameters to meet these specifications The Application In this applic
382. r of a block parameter to be passed or transferred to a downstream block Data Requirement The FeedForward definition can be divided into two parts defining the measured stream property value or block parameter value that will be transferred and defining the block parameter of the downstream process block which will receive the value Defining the Transfer Value Either a stream property or a block output parameter can be chosen as the item to be transferred Initially ESP prompts for a stream name this can be switched to a prompt for a block name via the lt Action Key gt by selecting Parameters and switching the Block Stream Toggle The stream or block is chosen from the those already defined for this ESP process This is achieved by pressing the lt Enter gt key on the blank field The block output parameter or the stream property is then selected from a list of possible names For streams this list includes temperature pressure pH flow or the composition of the stream For blocks this list includes any output parameter which is calculated by the block e g exchanger or reactor duties Finally the value of the selected stream property or block output parameter can have an adjustment applied to it Possible adjustments include OLI ESP User Guide Process Modeling e 313 Value Constant Value Constant Value Constant Constant Value An adjustment is selected by pressing lt Enter gt on the blank Value Adjusted
383. r reference state molality based _ mole fraction based The Standard Aqueous Model In this simulation we have taken a sample at 25 C 1 0 Atmospheres 55 508 moles of H20 and 0 0001 moles of HCl The standard Bromley Zematis activity model was selected The program reports the following information pH 4 005 VA 0 98848 activity coefficient for the hydrogen ion Bromley Basis XH 1 8 x 10 mole fraction of hydrogen ion XH20 0 999998 mole fraction of water true basis Mu 0 0001 mole Kg H20 pH definition The definition of pH in the OLI software is the following pH Logla Where ay is the activity of the hydrogen ion and ay is dy Ma In the traditional molality based calculation this expands to pH log mysVan The molality concentration unit can be converted easily to the mole fraction basis via this equation My 55 509 w OLI ESP User Guide pH and MSE e 549 We can define the activity of the hydrogen ions on the molality basis as m oo X x 00 Var vio This combines to pH log 55 509X yn Evaluating the above values we obtain pH log 55 509 1 8x107 0 98848 4 005 4 005 Converting to molality based activity coefficients To calculate the pH on a molality basis we need to convert the activity coefficient To do this we can use the following formula m oo X 00 YH wYH Evaluating this equation using the simulation values we obt
384. r shows the format of the case definition Steady State Simulation The first stage of the simulation is now performed This is the steady state simulation which runs for O 5hrs The user should Exit from the Case Input option menu and then select the Run DynaChem option 2 from the following display The simulation chemistry model and process input files are then named Due to the case input being defined with an interactive capability the user can select to display a variety of parameters in graphical or tabular format as the simulation proceeds The required parameter is displayed by entering the appropriate character shown on the display The simulation is started by pressing the Enter Key Results The results from the simulation can be displayed in graphical or tabular format The results are stored in a file with the extension DOU Error Reference source not found shows the graphical plot of pH for units 11 and 12 exiting the two tanks with time As expected steady state conditions are achieved and the required pH control points are obtained These results are now used as the starting conditions for the second part of the dynamic simulation Dynamic Simulation The second part of the simulation is performed to determine pH controller settings required to maintain the control points for given process disturbances OLI ESP User Guide Process Applications e 466 Several cases were executed for this example until the previously stat
385. r the Chemistry Model has been named the process chemistry referred to as inflow species of interest is defined This can be achieved by either entering the chemical formula or the chemical name e g H2504 or sulfuric acid for each species After each entry the software searches the extensive OLI PUBLIC Databank to determine if the thermodynamic data is available for the species stated If the data is not present a warning message appears and if the user confirms that the species is in fact unavailable in the OLI PUBLIC Databank the user will need to define a private databank for the species Reference Chapter 3 Databook for procedure A private databank is accessed through the Databank facility If a species is defined by chemical name and its thermodynamic properties are available in the PUBLIC Databank the software converts the chemical name to its respective OLI name on the displayed inflow list e g Acetic Acid is displayed as ACETACID OLI ESP User Guide Chemistry Models e 148 Search Alternatively if the user is unsure of either the chemical name or formula of a particular species a search can be carried out by using the Action Key to access the Search facility Reference the Databook section for detailed search procedures A search on the PUBLIC Databank is performed and the selected species is added to the model inflow list If a private databank is to be searched the Action Key is used again and the Databook facility is use
386. r to define the temperature and pressure conditions for which the water sample is to be evaluated The volumetric amount of the sample as well as the sample density may also be specified The units used to express these parameters can be changed using the Action Key and selecting the Units facility If the user does not access this section the software assumes default settings for these parameters The values assumed are Temperature 25 C Pressure 1 atm Sample amount 1m Density 1000 g l Sample pH This section allows the user to define the pH of the sample measured in the laboratory OLI ESP User Guide ToolKit e 234 The software determines the pH of the sample based on the user defined species concentrations Acid or base chemicals e g NaOH or HCl can then added in order to reconcile the sample pH with the user specified value The reconciliation facilities of the WaterAnalyzer are described in the next chapter of this section Guidelines 1 It is advisable to perform an initial water analysis evaluation without specifying a pH value for the sample This evaluation will determine the sample pH based on the ionic species concentrations defined for the sample 2 If the pH value is different from the sample measured value the user can re access the pH section of the sample data and reconcile the sample pH by the addition of an acid or base chemical WaterAnalyzer Functions Once the water sample data is fully specified b
387. r to simulate a single process unit or link together any process units simulating a complete plant operation including recycles The facilities are With version 2 0 of the Analyzers the Lab Analyzer was incorporated into the Stream Analyzer and is no longer a separate product OLI ESP User Guide Overview e 17 available to model a process at steady state or via ProChem s DynaChem component under transient i e dynamic conditions Thermodynamic Framework an advanced state of the art framework which is the basis for predicting complex aqueous based chemistry in equilibrium with optional vapor nonaqueous liquid and solid phases The aqueous model is predictive over the general range 50 300 C 0 1500 bar and 0 30 molal ionic strength OLI Databank an extensive high quality thermodynamic and physical property databank of over 8 000 inorganic and organic species All data is verified and validated from source literature which is referenced in the databank The databank which supports the predictive thermodynamic framework of the OLI software may additionally be used as a reference library OLI Express a facility which allows the user to define simulate and display the results of stream studies both single case as well as parametric case studies Flexible Feed Stream Definition allows stream composition data to be supplied on either an ionic species basis or the more conventional molecular species concentration basis The o
388. ractions Chapters for a species the literature reference code must be included in the appropriate Chapter Section Record as well as in the Species Chapter For example if experimental data for vapor pressure and specific heat are defined for the same species of interest the respective literature reference codes for the two sets of data must be specified in the appropriate sections of the Experimental Chapter of the Databook An exception to this rule is if a function dependent relationship is defined in the Equations section of the Literature Chapter The respective literature reference code is included in the Species Chapter Record of the Databook This procedure is described in detail in the following chapter Equations If desired the user can define relationships to express variables as a function of temperature The variables that can be defined include vapor pressure specific heat equilibrium constant density and solubility variables At the present time the relationships are defined in the Equations Section for documentation purposes only For the program to use a new relationship OLI Systems must be contacted Method In order to add a function relationship for documentation purposes only the Equations section of the Literature Chapter is initially accessed The user can then enter an Equation Code by which the function OLI ESP User Guide Databook 136 relationship is to be identified The format of the code is at the d
389. rch known as a wildcard entry can be carried out This is achieved by entering the letter E followed by a partial code number suffixed with a symbol This produces a complete code list for the equations with the partial wildcard number For example the wildcard entry E00 will find equations with codes in the range 000 009 inclusive Access to the relevant equation is obtained by highlighting the appropriate code using the Arrow Keys and selecting with the Enter Key OLI ESP User Guide Databook e 94 Material Codes Section Material codes are OLI defined integer numbers which describe the constituents of a species They are used in OLI software to maintain proper material balances Material Codes become important to the user when making a Chemistry Model which includes redox reactions and in OLI Databook when defining private databanks For electrolytes two or more material codes are needed to define a species Typically the constituents of an electrolyte will already exist and can be found in the Material Codes section For electrically neutral molecular species a single material code is assigned which represents the entire species The Material Codes Section of any OLI databank contains the OLI defined material codes for the species defined in all OLI databanks The data accessed along with the material code include the molecular weight the charge and the software recognized symbol associated with the material code Access to the
390. re nonaqueous electrolyte chemistry is not considered This unit does not support the mass transfer limited model and single stage functionality Data Requirement A minimum of one aqueous feed stream must be defined entering the top of the column and the solvent stream entering the bottom of the unit The respective feed streams temperatures pressures flows and compositions must be specified or be a product stream from another Process Block and the unit outflows named Additionally various column operating parameter information must be specified by the user Column Parameters The column operating parameters are accessed using the Action Key and selecting the Parameters facility The column operating parameters are accessed using the Action Key and selecting the Parameters facility The column operating parameters are accessed using the Action Key and then by selecting the Parameters facility Nine options are available for the standard column OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 584 Pressure Profile This option allows an accurate pressure profile to be specified This is done by specifying top and bottom stage pressures taking the reboiler and condenser into account If only one stage pressure is given a zero pressure drop through the column is assumed If no values are given the entire column is assumed to operate at atmospheric pressure Column Estimates This option allows stage operating temperatures v
391. reactions In fact this is a requirement of our kinetic models that kinetics and oxidation reduction reactions can not be mixed You must use all kinetic or all oxidation reduction not a mixture of both OLI ESP User Guide Chemistry Models e 169 Example type 2 kinetic reaction CACO3PPT CAION CO3ION Material Codes 6 6 25 25 21 21 The material codes on both sides of the equation are the same Therfore the equilibrium model will contain this reaction either directly or as a combination of equilibrium reactions In order to include this kinetic reaction the equilibrium model must be changed to remove the equilibrium between these species The software will re write the equilibrium reactions by removing the CACO3PPT from the equilibrium reaction set As a result the only way to make or consume CaCOsppr is by the kinetic reaction If the user wants to feed CaCOspp to the reactor an additional input has been provided in the interface routine to specify the amount of CaCO3 feed An additional key word has been added to the kinetics section of the model file where the use can specify which species will be removed from the equilibrium calculation NOEQx CAION With this specification the CAION will be removed from the equilibrium set instead of the caco3ppt By default the software will remove any solid species in the equation unless a NOEQx record has been supplied Chemistry Model File In order to create a chemistry model with kine
392. reconciled water samples OLI ESP User Guide ToolKit e 245 Samples The WaterAnalyzer Samples facility allows the user to delete copy or re name sample information The user can also sort existing sample data and make composite samples from existing sample defined data Method In order to use the Samples facility the first screen of the WaterAnalyzer should be displayed This screen identifies the water samples specified within the WaterAnalyzer by name and date and also confirms if the sample compositions have been reconciled for electroneutrality and pH To use this function the Action Key should be used and the Samples facility chosen A menu is displayed showing the three types of options available to the user Sample Utility This option allows the user to delete rename and copy sample data The copy facility is important as it allows the user to reproduce composition information for multiple samples which may have many identical concentrations Individual species concentrations can then be amended accordingly When this facility is selected a list is displayed showing the names of the defined sample data The available actions are performed by entering the appropriate action character identifier adjacent to the respective sample name The actions are identified with one of the following characters OLI ESP User Guide ToolKit e 246 Action Character Delete D Rename R Copy C Keep K When using the Rename and Copy act
393. referenced and documented individually Once the data for a specific species has been accessed the user can select the type of information to be viewed General Information Aqueous Phase Vapor Phase Solid Phase When data for a species exists for a given type of information a or gt gt symbol is used next to that type The user simply selects the information of interest using the Arrow Keys and Enter Key The data available in each section is listed below Each entry is recognized with a software keyword OLI ESP User Guide Databook e 72 General Information Keyword Description DATE Last modification date of the data CREA Initials of user who created modified the data LOLN Environmental Protection Agency EPA List of Lists Name IDNO A species ID number IUPA IUPAC Name FORM Empirical chemical formula Reference pg for further details CHEM Standard chemical formula STRU Structural chemical formula organic formula listed by structural group e g C3H6 listed as CH3CHCH2 CAS Chemical Abstracts CAS Registry Number MOLW Molecular weight MATC OLI defined code for an element group of elements or a molecule OLI ESP User Guide Databook e 73 DUSE ORG STOI Species chemical elements stoichiometry listed in the same order as elemental material codes Data use i e PUB GEO LAB which defines which databank contains the species data Type of species i e organic inorganic Aqueous Phase Information
394. required chapter section must be specified prior to using the Action Key From the report type list displayed the Quick Lists option is specified An index of data items available for reporting from the particular working chapter is then shown The user can select the specific information to be reported using the Arrows and lt Space Bar gt keys Note A maximum of 10 items to be reported from a chapter can be selected On completing the Report Item definition and pressing the Enter Key the user then specifies for which species the report will be made The species to be reported can then be specified normally using a wildcard entry Optionally the user can use the Action Key and choose the Search facility to change the way the species in the report are located e g By Species Name instead of By Formula The Search options available depend upon which Databook Chapter is being used Output Choices Reports are sent to the screen by default Alternately a report can be sent to a disk file or to the printer by using the Action Key and choosing the Output facility OLI ESP User Guide Databook e 105 Report Options The Quick Lists option automatically assigns headings to a report determines whether the report will be presented in Row gt 80 characters or column lt 80 characters format and uses the internal order of the data to determine the data order in a report The Options facility when implemented will allow the u
395. ressure atm 1 0000 pH 9 0000 Total mol hr 5 7437E 06 mol hr H20 5 6479E 06 COCL2 1 0180E 30 coz 6 3999 H2S04 4 9019E 24 HCL 7 7092E 12 HNO3 6 6530E 09 SO3 6 5306E 28 CASO4 34625 MGSO4 32 005 NAHCO3 414 36 NANO3 83276 CACO3 132 19 OHION 1 6299 CAION 1 1370 CANO3 ION 1 3957E 03 CAOHION 6 3093E 05 OLI ESP User Guide CLION CO3 ION HCO3 ION HION HSO4ION MGHCO3 ION MGION MGOHION NACO3 ION NAION NASO4 ION NO3 ION CAHCO3 ION SO4ION Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction SOLId fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Tonic Strength 20119 1184 3 5360 2 1 5922E 04 2 1356E 04 68 490 176 90 10603 266 89 54241 774 78 256 84 11984 1 0553E 08 103 06 3 9392E 11 2 2902E 05 18 090 0 0 4 2192E 02 139 25 67605 Process Applications e 403 Precipitator Block For this particular application the Precipitator Block is used with a Separate Block to precipitate and remove selected metals from a waste effluent stream The Chemistry Model for this example is described in Electrolyte Chemistry Model For Precipitator Example on page 498 of this section Process Summary The process involves ferric and nickel metal species being selectively removed from an acidic waste effluent stream containing several metals The required metals
396. restart file The user should replace the character N with a character Y Dynamic Simulation The editing of the Case Input is now complete and the second part of the simulation can now be performed This is achieved following the same procedures as previously described for the first part OLI ESP User Guide Process Applications e 467 Results and at the end of this chapter show the outlet unit pH variations with time and the corresponding control value responses to the effluent flow disturbances INPUT TITLE NEUTDYN 1 RESTART SPECIES INPUT ORDER 1 H20 2 C02 3 H2S04 i 4 HCL 5 HNO3 6 s03 7 MGNO32 8 NACL 9 NAOH 10 NA2CO3 11 CAOH2 12 CASO4 13 MGCL2 14 CACO3 15 MGSO4 16 NAHCO3 17 NANO3 18 CACL2 OLI ESP User Guide Process Applications e 468 19 CANO32 20 MGCO3 21 MGOH2 22 NA2SO4 i 23 NA3HS042 24 NA6SO42C03 25 NAHSO4 26 CAHCO32C03 27 CAHCO32 PRINT OUTPUT 50 SUMMARY 25 TERM INTERA TIME TEND 1 5 TINC 1 000000E 02 TIME 0 UNIT1I ENTRY DNODE 1 WASTE EFFLUENT COND TEMPERATURE 23 000 PRESSURE 1 0000 TOTAL 110 00 H20 99120 CO2 22590E 13 NACL 36250E 02 NAOH 37020E 02 NA2C03 13150E 02 CASO4 12190E 09 CACO3 24000E 04 NAHCO3 39550E 06 NANO3 46430E 04 OLI ESP User Guide Process Applications e 469 CACL2 10210E 06 MGOH2 50000E 04 NA2S04 16140E 04 UNIT2 ENTRY
397. rganic compounds the Empirical formula expresses the elements of a chemical formula in alphabetical order e g sodium hydroxide is expressed as HNaO NH3 as H3N and CaCO3 as CCa03 Organic compound formulas must be defined as the number of carbon atoms the number of hydrogen OLI ESP User Guide Databook e 85 atoms followed by any other elemental definition expressed in alphabetical order e g Sodium Ethanoate CH3COONa is expressed as C2H3Na02 When searching for an ionic species the Empirical formula must be suffixed with the respective charge of the species e g CO3 2 Method Initially the databank to be searched i e PUBLIC GEOCHEM LAB LOWTEMP CORROSION must be specified followed by the required chapter i e Species Synonym Experimental Structures on the following screen The Action Key is then used and the Search facility chosen Note When using the Experimental Chapter of the Databook the appropriate data section Vapor Pressure Heat Capacity Solubility must also be defined prior to using the Search facility From the list displayed the search By Formula option is specified The user can then enter the chemical formula of the species of interest and the databank search is carried out Wildcards Alternatively if the user is unsure of the exact chemical formula of a particular compound a databank search can be performed on an elemental basis This type of search is known as a wildcard entry and provi
398. ries When a search is general e g C and more than 1000 matches are found the display is truncated at 1000 Search by Periodic Table This function allows the user to select elemental species of interest from a displayed periodic table of the elements and perform a databank search for compounds involving the chosen elements This facility in only available when using the Species Synonym and Structures Chapters and the Vapor Pressure Heat Capacity and Solubility Sections of the Experimental Chapter of OLI Databook Method Initially the databank to be searched must be specified e g PUBLIC GEOCHEM followed by the chapter of interest i e Species Synonym Experimental Structures on the following screen The Action Key is then used and the Search facility chosen Note When using the Experimental Chapter of the Databook the appropriate data section Vapor Pressure Heat Capacity Solubility must also be defined prior to using the Search facility From the list displayed the search By Periodic Table is specified The user can select elements from the displayed periodic table using the Arrow Keys and selecting with the lt Space Bar gt A search of the databank is performed and a compound listing is displayed showing all the species containing all of the selected elements within the databank From the list produced by the search the user can choose the particular species of interest and display its relevant property informat
399. ring processes involving separation and distillation CSP The Corrosion Simulation Program CSP is an OLI simulation tool which addresses problems particular to corrosion CSP has the ability to produce different kinds of real solution phase stability diagrams as well as to calculate the redox potentials for systems which contain oxidation and reduction phenomena ProChem is the original tool which utilized the aqueous chemistry solver upon which the OLI Software is based The facilities of ProChem other than dynamic simulation which is accessed via the DynaChem component of ProChem are largely available now in other OLI products ProChem can still be accessed directly through the OLI Toolkit OLI Studio Stream Analyzer The Stream Analyzer is an MS Windows based product and is the logical extension of the OLI Engine The Stream Analyzer has access to the OLI Databank the OLI thermodynamic framework and the OLI Solvers The Stream Analyzer allows for single stream point calculations as well as parametric studies for streams It can also separate a stream into phases for use in other calculations and can mix several streams together to create a new stream The CSP program is largely replaced by the OLI Studio Corrosion Analyzer program OLI ESP User Guide Overview e 16 Corrosion Analyzer The Corrosion Analyzer is an MS Windows based product and is the logical Lab Analyzer OLI Services Features extension of the Corrosion Si
400. ritten assuming the user is familiar with conventional Chemistry Model generation The procedures for building a conventional Chemistry Model can be referenced in the Chemistry Models section Model Inflows After the Chemistry Model file is named inflow species can be defined This is achieved by using the Action Key and selecting the Lab Entry facility The Lab Entry facility organizes species in the Chemistry Model into three groups cations and anions dissolved gases and neutrals organics Lab Databank On selecting the Lab Entry facility the software automatically accesses OLI s LAB Databank The LAB Databank contains ionic species information for approximately 150 ions any of which can be named in the WaterAnalyzer Chemistry Model CATIONS AND ANIONS The user is first prompted to define the ionic species to be considered in the Chemistry Model To insure that the ion is available and named correctly it is advised that the user makes a selection from a displayed list of all available ions This is done by using the Action Key and selecting the Template facility Note H and OH ions are automatically included by the software in the Chemistry Model OLI ESP User Guide ToolKit e 226 On selecting the Template facility for cations and anions a list is displayed showing all the ionic species contained in the LAB Databank From this list the user simply selects the species of interest using the Arrow Keys and the lt Space Bar gt
401. rium model which is based on the component material balance energy balance and thermodynamic correlations and criteria of phase equilibria at each stage however the mass transfer limited column applies for the nonequilibrium model which explicitly accounts for mass and heat transfer except material and energy balance and phase equilibria Therefore the mass transfer limited column may provide more realistic concentration and temperature profile through the column In the mass transfer limited column each stage is divided into five parts vapor bulk vapor film vapor liquid interface liquid film and liquid bulk the mass transfer and heat transfer resistances are assumed to lie in two thin film layers that are separated by the vapor liquid interface at the interface the vapor and the liquid are in equilibrium The unit may be set to a single stage standard or mass transfer limited column without condenser and reboilor Data Requirement A minimum of one liquid stream entering the top of the column and one vapor stream entering the bottom of the unit must be specified The respective feed stream temperature pressure flow and composition must be defined by the user or be a product stream from another Process Block OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 577 When defining the feed stream the temperature and pressures of each stream should be such that the species components reside in the correct phase for the respecti
402. rium with bulk aqueous phase normally used for ion exchange models 4 Species Elements When a species is defined which contains elemental components which are already defined in the PUBLIC Databank the private databank definition for the element i e OLI Name Material Code Number lon Code Number must be consistent with the PUBLIC Databank Specification 5 Material Codes For new species not already defined in the PUBLIC Databook a material code must be assigned An integer value must be used which does not exist in the PUBLIC Databank i e no material codes listing two species can have the same material code The user should use integers in the range 9001 9999 which are reserved for specific user requirements Species material codes are defined in the Literature Chapter of the Databook Reference on page for further details 6 lon Codes An ion code must be assigned for species not defined in OLI s PUBLIC Databank An integer value must be used which does not exist in the PUBLIC Databank on codes listing The user should OLI ESP User Guide Databook e 128 assign values in the range 9001 9999 which are reserved for specific user requirements Species on codes are defined in the Literature Chapter of the Databook Reference on page for further details 7 Equation Coefficients When defining a function dependent relationship for either CP VP SOL KFIT or RHO variables the coefficients must be defined as real values in the
403. rmation as well as Solid Phase data available in the databank for this solid species An arrow key gt is used to show that information is present Using the down arrow you can highlight the Solid Phase and press lt Enter gt to select it e Several data items for the Solid Phase are displayed Move the cursor bar with the down arrow to the line beginning with SREF Reference State Entropy e At this point we can take a small excursion in the tour looking at ESP s online help system Press lt F1 gt the Help Key and peruse the description of SREF Now press lt Esc gt the Quit Key to return us to where we were before we selected help This is the general convention in the OLI Software for moving back to the just previous step e Continuing the tour of the data press the Action Key to move to the Action Bar The first field on the Action Bar View will now be highlighted Press lt Enter gt for a pull down menu of View options e You can now view various information about this data entry Since the Reference option is highlighted press lt Enter gt to review the detailed reference Note that since this reference is a multivolume compilation of data the reference includes the specific volume and page number on which the data appears To continue the tour press lt Enter gt to return to the choices on the View menu e Now highlight the Quality option and press lt Enter gt to look at the information on uncertainty When you
404. rmine if an individual process unit definition is correct OLI ESP User Guide Reference e 535 Config The Config facility allows the user to add delete or reconfigure streams within a given process block of ESP Process Databank This facility is available in ESP Process and allows the user to specify additional private databanks for inclusion during Chemistry Model Definition creation Flowsheet This facility allows the user to see a Process Flow Diagram PFD Display of a process Inflows When specifying unit inflows in Process Build additional species can be added to the list of inflows previously specified in the Chemistry Model Definition It this is done the Chemistry Model Definition must be recreated and the Model Solver regenerated MOD EXE and FTN disk files will be deleted when the inflows lists is modified Normalize The Normalize facility is available when defining process feed streams in ESP Process and allows the user to normalize the relative amounts of each chemical in one of two ways Flow Keeping the ratio of the components constant adjust the component flows to sum to the total flow of the stream Total Flow Given the compositions sum them and arrive at the total flow of the stream Parameters The Parameters facility is available in Process Build and allows a user to enter values for the parameters that are associated with a particular process unit Process This facility is availab
405. rogen and oxygen which are always present in an aqueous environment In this case the software will display the following list Ti 0 Ti 3 Ti 4 The gt sign denotes the subsystems that have been selected Let us modify the chlorine subsystem We will assume that the oxidation states of 3 5 7 and 4 are not needed for this model and we want titanium but not the metal Ti 0 We select the overall subsystems using the spacebar OLI ESP User Guide Chemistry Models e 183 Press Enter Press Enter to bring up the next selected subsystem in our example Cl Press Enter to continue Guidelines OLI ESP User Guide Chemistry Models e 184 1 In principle you can select all redox subsystems However this will most likely result in time consuming calculations Therefore a judicious selection of subsystems is recommended 2 If you are studying corrosion of any metal you have to include the redox subsystem corresponding to that metal Most likely the software will recommend including that metal as a default 3 There is a large number of elements that usually occur in only one oxidation state Metals of the first and second group of the periodic table e g Na K Ca etc are a good example There is usually no need to include such metals in their elemental form 4 There are some nonmetals that may or may not be important in redox equations A typical example is sulfur If you are studying for example corrosion of
406. rop Just press lt End gt to default to the feed pressure At this point the description of the Mix Block is complete You can use the File facility to exit the block or simply use lt Esc gt where you will be asked if you are saving the data Save should be highlighted and then press lt Enter gt You can explicitly request that the data be checked using the Check Action however a block is automatically checked for errors and inconsistencies when saving the data e You will now see a screen which reflects the Mix Block as well as New Block Move to New Block and press lt Enter gt The next block is also a Conventional Block so simply press lt Enter gt Then use the Arrow Keys to move to the Separate Block and press lt Enter gt Describing the Separator Block e You should now see the schematic for the Separate Block As before you initially need to type a name for the block Type SEPARATE1 and press lt Enter gt e You are now being prompted for the feed stream to the Separator Enter the name MIXED WASTE and press lt Enter gt Alternatively you could have just pressed lt Enter gt on the blank field to get a list of available streams Note that you are not prompted for the feed stream state because ESP realizes that this stream was a product stream from another block MIX1 Note that ESP Process only matches identical stream names e The vapor product stream should be named SEPD VAPOR and the aqueous product stream wil
407. rough the Material Codes Section of the Literature Chapter of the OLI Databook reference Chapter 3 Databook Literature Chapter Data needed includes lon Exchange Media Data CODE DESCRIPTION COMMENTS OLI ESP User Guide Chemistry Models e 203 MATC Material Code number A unique integer assigned to the material SYMB Material Code name A name to identify the material e g PS4 polystyrene sulfonate 4 cross linked CHAR Charge Either 1 or 1 MOLW Molecular weight MW 1000 Capacity Data Entry A medium name is given Either the media already exists as an OLI Material Code in an existing databank or it will be a new medium The polystyrene sulfonate resins have already been defined in the PUBLIC databank Other media must be added by the user If the medium already exists the data about the medium is displayed Otherwise the user must enter the data The software prompts for a unique material code number with the number 9001 Any number which is not already assigned in your private databanks is valid OLI also assumes that the ion exchange will be a cation exchange that is that the medium is negatively charged Anion exchange is supported by overriding the default charge on a new medium Up to 10 media can be supported in a single Chemistry Model lon Exchange lons Once a medium is specified the ions associated with the exchange are entered lonxEntry uses the Template facility which allows the user to select the ions from
408. rs Solids This facility is available in ESP Process and allows the user to either remove solids from the Chemistry Model or include them to calculate scaling tendencies only This may be used if difficulties are encountered in converging a process case or to save execution time Utility This facility is available in ESP Process and allows on line disk file management with options to view print or delete OLI ESP User Guide Reference e 537 View This facility allows the user to view files including Chemistry Model definitions and Process Analysis results ESP Process Actions To Select an Action Either Press the Action Key and position the cursor on the Action or Press lt Alt gt and first character of Action e g lt Alt H gt for Help The following contains Action Key facilities specific to the WaterAnalyzer The WaterAnalyzer organizes data from water samples A water sample can be data returned from a laboratory analysis or it can be a composite of other samples Once the data is entered the sample can be reconciled for pH and electroneutrality and simple ScratchPad calculations can be undertaken Finally the sample can be converted into a stream suitable for ESP Process calculations Facilities specific to the WaterAnalyzer are detailed in the following section Calculate pH This facility allows the user to evaluate water sample pH values at specified isothermal conditions e g temperature and pressure
409. rs facility The parameters available are as follows Parameter Value Comment Type of Calculation Adiabatic or Isothermal Temperature User Isothermal Only Pressure or Press Drop User Both Cases OLI ESP User Guide Process Modeling e 297 Selected Solid Solid Name Alternatives are Provided Unit Configuration This facility allows the user to add or delete extra feed streams to the unit and is accessed via the Action Key and then selecting the Config facility An additional five inlet streams may be defined if required Guidelines When additional streams are to be added to the unit the user must first insure the minimum data requirements for the unit are specified prior to using the Config facility Dehydrator Unit This is an environmental or conventional process block which dehydrates a vapor Or organic liquid stream using a packed bed of CaCl2 The dehydrator will convert all of the CaCl2 to CaCl2 6H20 Data Requirement The unit requires that the user provide distinct names for two feed streams as well as two product streams One feed stream must be the process feed stream which is to be dehydrated The second feed stream which provides the CaCl2 is adjusted by computation to satisfy equilibrium requirements for the process effluent One product stream is simply the effluent from the unit The second product stream is a saturated aqueous CaCl2 5H20 stream Unit Parameters This facility is accessed using the Action Key and then
410. ry and processes on an individually billed basis OLI Software Engine Components OLI ESP User Guide Overview e 20 The OLI Software contains these software components OLI Databook a component which enables a user to review and add to an extensive thermodynamic library containing over 10 000 chemical species OLI ToolKit a component which provides access to several important facilities including OLI Express convenient stream studies the WaterAnalyzer defining feed streams based upon a water analysis and ProChem OLI s older software ElectroChem Please note that the DynaChem component of ProChem also available via the Toolkit is considered part of the ESP software The OLI Toolkit with the exception of DynaChem the OLI Databook the extensive OLI Databanks and the numerical solver code form the OLI Engine which is the name given to those components of the system which are common to all OLI s software packages OLI Software Packages The OLI Engine is available in each of these packages OLI Engine a package in its own right which allows for convenient single stream simulation studies Environmental Simulation Program or ESP which features ESP Process a component to simulate environmental and conventional processes Corrosion Simulation Program or CSP which features CSP Corrosion a component to predict the corrosive properties of solutions via stability diagrams The organization of the OLI Engine is summarize
411. s If required the user can select the type of data units i e Metric SI English etc to be displayed OLI ESP User Guide Databook e 131 The data is saved by using the Action Key selecting the File facility and specifying the Save or Exit options from the succeeding menu Guidelines 1 When defining experimental data the user should insure that the phase of a species is correctly specified for a particular data entry For example the solid phase for a species should not be specified when entering data in the Vapor Pressure section of the Experimental Chapter Generally data is specified in the Chapter sections for the following phases Chapter Section Species Phase Vapor Pressure Vapor Heat Capacity Vapor Aqueous Solid Density pure solid Solid Solubility Vapor Activity Interaction Coefficients Aqueous Density Interaction Coefficients Aqueous 2 The supporting literature reference and quality of the defined data are specified in the Literature Chapter Reference pg and in Records Reference pg respectively OLI ESP User Guide Databook e 132 3 The units in which experimental data has been specified must also be defined through the Records facility Reference pg If this is not carried out the defined data will not be recognized by the software Interactions Chapter This chapter allows the user to enter interaction parameters for species of interest which are used in thermodynamic calculations
412. s containing the specified characters in succession either in a chemical formula or name The relevant data is accessed by selecting the appropriate species of interest using the Arrow Keys and Enter Key Guidelines 1 Generally for inorganic species the chemical formula is used for organics either a chemical formula or name is entered This entry depends on the software recognizable identifier of a particular species i e methane is only recognized by formula CH4 methanol is only recognized by name METHANOL 2 A specific inorganic species search can be performed by entering the species formula succeeded by its oxidation state enclosed in brackets i e Fe 3 Similarly for organics either the respective formula or software recognized species name is entered lon Codes Section This section contains all the symbols and numbers used to define ionic species ions Access to the information can be achieved either by species ion code or symbol OLI ESP User Guide Databook e 96 Method When using this facility the user must initially specify the lon Codes Section of the Literature Chapter and then use the Action Key followed by the Search facility From the list displayed the user can define the search to be performed either by the ion Number or Symbol Both options allow specific or more general i e wildcard searches to be carried out Searching By Number When using the By Number option the user performs a specific
413. s equations codes and equation calculation limits and units must be defined in this Records facility in order for Literature Chapter user definitions to be recognized by the software If these items are not recorded in the Records facility the Literature Chapter defined items are ignored by the software Upon selecting the Records Facility the user can choose to either define Support Comment or Archive information for the species of interest Support Record This option allows the user to specify important supporting information for a particular species If a function dependent equation has previously been specified for a particular species property its respective Equation Code identifier and calculation limits must be specified in this section Similarly a reference code must also be defined if a literature reference is to be included in the databank The supporting information which can be entered is identified with a displayed keyword The user simply enters the relevant information adjacent to the respective keyword The displayed keywords are as follows OLI ESP User Guide Databook e 119 KEYWORD DATA DESCRIPTION DATE File modification data CREA User initials REF Literature Reference Code PAGE Literature Reference page number EQNO Function dependent relationship Equation Code TRAN Calculation limits for function dependent equation Two entries required QUAL Specifies the data history and quality accuracy The data
414. s available in ESP include Reactor Neutralizer Precipitator Incinerator Crystallizer Saturator Dehydrator Membrane Electrodialysis Electrolyzer The unit to be specified is selected from the display using the Arrow Keys and the Enter Key Additional specification facilities are available using the Action Key and are detailed for each individual unit Reactor Unit This is an environmental process unit which determines the phase separation and intra phase speciation for a Chemistry Model which can include both equilibrium and rate limited reactions The various types of phenomena that can be modeled include ion exchange bioreactions kinetics and redox reactions Three types of reactors are available Aqueous Used to simulate electrolyte chemical reaction systems containing one or more rate limited reactions with vapor liquid mass transfer constraints OLI ESP User Guide Process Modeling e 290 Nonaqueous Used to simulate non electrolyte e g organic reaction systems containing one or more rate limited reactions Bioreactor Used to simulate an electrolyte chemical system in which a bioreaction occurs Reference OLI ESP User Guide Process Modeling e 291 Biotreatment Process Blocks on page 306 of this section for further details Data Requirement A minimum of one feed stream entering the reactor must be named along with the stream temperature pressure total flowrate and composition data defined by the user or
415. s available in all components of the OLI software and allows the user to select the units in which data is displayed The options are Metric SI English and User The User option can be any combination of units as defined by the user Changing the units automatically converts data previously input output displayed or stored to insure consistency with the exception of volumetric flow changes in ESP Process A change to volumetric flow basis is stored with the user data but values entered are assumed to be in the new basis no conversion is done The following contains the Action Key Facilities which are specific to OLI Databook Catalog The Catalog facility is available in OLI Databook and produces ordered lists of the species in a databank and also lists the phases for which information is provided The catalog can be used to determine whether a specific chemical is present in a databank OLI ESP User Guide Reference e 532 Control The Control facility is available in OLI Databook and gives the user the ability to carry out specific actions on a private databank Actions include deleting or copying a species re indexing a databook or assigning password protection Edit The Edit facility is available in OLI Databook and allows the user to add or amend existing data When Edit is used a further facility File is displayed on the Action Bar Reference Chapter 3 1 1 Evaluate The Evaluate facility is available in the Species Chapter
416. s example CONTROL is also described in the same chapter Process Summary This process involved the combination of two effluent streams one acid one base The resulting combination is then neutralized to the desired pH by adding a sufficient amount of reagent Process Build Getting Started As described in the Getting Started section of this manual specify the Mix block MIX1 along with the streams ACID WASTE and BASE WASTE Now specify the Separate Block SEPARATE1 Manipulate Block Definition The next block to be specified is the Manipulate Block Initially the block should be named e g MANIPULATE CAUST and then the stream entering the block identified e g CAUSTIC REAGENT The stream composition is the same as the reagent stream in the example in the Getting Started section of this manual OLI ESP User Guide Process Applications e 436 The exit stream is then named e g VARIED CAUSTIC Parameters Manipulate Block On naming the block exit stream the Manipulate operating requirements are defined This is achieved via the Action Key and selecting the Parameters facility For this example the Total Flow of the stream will be varied The initial multiplication factor will be 1 0 The process definition of the block is now complete The format of the block is MIX1 Prod Define Ma OLI ESP User Guide Process Applications e 437 Mix Block Specification Initially the block should be named e g MIX NEUTRA
417. s follows Option Specify Compute 1 T P Feed Stream Feed Addition Solid Rate Duty Evaporation Rate 2 T P Solid Rate Feed Concentration Feed Flow Rate Duty Feed Addition Evaporation Rate 3 P Feed Stream Solid Rate Feed Addition T Duty Evaporation Rate 4 T Feed Stream Solid Rate Feed Addition P Duty Evaporation Rate 5 P Feed Stream Duty Feed Addition T Solid Rate Evaporation Rate 6 T P Feed Stream Solid Rate Feed Addition Flow Rate Feed Addition Concentration The XCrystallizer Option and inclusion exclusion of the feed addition stream and vapor outlet stream are used to determine the simple crystallizer type Generally the following simple crystallizer types require the specified streams Type Specify Cooling No Feed Addition or Vapor Outlet Evaporative and Vacuum Vapor Outlet Dilution and Reactive Feed Addition Combined Feed Addition and Vapor Outlet OLI ESP User Guide Process Modeling e 319 The XCrystallizer computes based upon the Option and specification values the amount of solid formed thermodynamically precipitate The solid and liquid is combined in the slurry outlet stream The supersaturation condition and size distribution of crystals is not computed For crystal distribution based upon nucleation and growth kinetics use the MSMPRCystal block The specification of temperature and pressure may be by entering a value a change value or allowing the temperature or pres
418. s in the aqueous solution the inter phase and aqueous speciation equilibria reactions and the required physical and thermodynamic property information for the particular mix of chemicals involved OLI Toolkit In conjunction with the OLI Databook and associated Databanks the OLI ToolKit forms an important part of problem solving with the OLI software The Toolkit allows the user to access a number of facilities including OLI Express which provides the user with a facility for performing single stream studies including ScratchPad single point calculations such as adiabatic bubble point etc and Survey multipoint calculations such as a pH sweep calculations Convenient graphical facilities allow the user to display plots reflecting the results of Surveys WaterAnalyzer which enables the user to store manage and reconcile individual ionic species lab analyses prior to using these analyses as the basis for molecular species feed streams in ESP Process and in CSP Corrosion OLI ESP User Guide Overview e 24 ProChem which provides the user with among other things access to DynaChem for dynamic simulation of processes based upon OLI chemistry OLI Express OLI Express provides a quick way for the OLI Software to run single or multiple point equilibrium calculations on a given stream The stream is either one which has been defined in ESP Process in the WaterAnalyzer or in OLI Express OLI Express is also broken into modes e C
419. s ion charge defined in Literature Chapter IONC Species ion code IONT Helgeson ion type A list of ion types is displayed via the lt F1 gt Help Key The above lists are the minimum data requirements to be specified for species to be used in equilibrium calculations However the user may define any other data which is relevant to this chapter A complete listing of software keywords for this chapter can be referenced in on page of this section Guidelines When specifying data in this chapter the user should comply with the following guidelines to insure correct data specification 1 lonic Species The species name must be suffixed with the keyword ION and data can only be defined for aqueous phase species 2 Equations When specifying equilibrium equation must be defined in upper case characters e g a species must be defined in an equation as NACLAY and not as NaClay for example OLI ESP User Guide Databook e 127 3 Equation naming conventions The species for which data is being defined must be entered as the first reactant species of its equilibrium equation Also the reactant and product species phases in the equation must be identified using a software keyword suffix The keywords available are Software Keyword Phase Description AQ Aqueous phase PPT Solid phase VAP Vapor phase ION lonic species in aqueous phase SUS Suspended solids phase normally used for biotreatment models SOL Solution phase not in equilib
420. s results in faster execution and convergence times Solids deleted may include species which are known not to form at the system conditions Temperature Pressure and Concentrations Solids deletion is achieved by using the Action Key and choosing the Solids facility From the Solids list displayed the user can selectively remove any solid species from the model Note The software automatically deletes the corresponding equilibrium relationship Scaling Tendencies The solid can be marked for scaling tendency only rather than for deletion When a solid is included for scaling tendency only it is not considered in the equilibrium calculations just the scaling tendency index is calculated Scaling tendency is a measure of the tendency of a solid species forming at the specified conditions Solids with a scaling index greater than one will form if the solid formation is governed by equilibrium as opposed to kinetics and if there are no other solids with a common cation or anion portion which also has a scaling tendency greater than one If more than one solid exists with a common on and scaling tendency greater than one then at least one will form Scaling tendencies can be used by the user to learn more about which solids can safely be deleted from the model Scaling Tendencies for a solid are always calculated unless a solid is deleted The scaling tendencies can be viewed in the Stream Section of the output Electrolyte Model Once th
421. s selected as a specification the phase and units of the composition can also be named In addition the target composition can be named in terms of either the species in the solution e g CACO3 or in terms of the material balance groups in the solution e g CA 2 C 4 or O 2 Defining The Block Parameter The process block parameter which will be varied to meet the stream specification is named by first selecting the process block The process block is selected from a list of process blocks already defined This is achieved by pressing the lt Enter gt key on the blank Block Name field Once the process block is selected the parameters available for that block are listed Parameters include Process Block Parameters Absorber Exchanger N Duty Side Draw Liquid and Vapor Flows Pumparound N Flow and Temperature BioReactor Volume Temperature Duty Pressure SRT Dissolved O Recycle Ratio Wastage Flow Clarifier Area BioReaction Constant Clarifier Wastage Flow Recycle Flow Total Suspended Solids Controller Target Spec Value Crystallizer Solids Specification Value Csplit Temperatures Pressures Component Fraction Exchanger Discharge T Duty Pressure Utility Outlet T Utility Pressure Extractor Exchanger N Duty Side Draw Liquid and Vapor Flows Pumparound N Flow and Temperature Incinerator Liquid and Vapor Holdup Volume Temperature Pressure Duty Manipulate Total Flow Factor Species N Factor Mix Pressure S
422. s which are available throughout the OLI software File Selection of File allows the user to select from the following options New Open Edit Merge Print Save Save as Cancel or Exit which automatically saves the data in addition to leaving the screen Help The Help facility is available in all components of ESP and is initially contextual depending on the screen from which it is accessed From this localized facility it is possible to access the extended Help facility by pressing the Help Key again Note It is possible to access the Help facility at any time The extended Help offers a choice of OLI ESP User Guide Reference e 529 How to use Help Key Definitions Help Index System Limits About OLI Systems Options This facility is available in all components of OLI software and allows the user to define general software operating environment Three options are available Change Directories Used to change the directory currently being accessed to a different directory containing the required data for use Sound On Off A selection can be made from 1 Sound On Error when error is made 2 All Sound Off Set Up Options Used for selection of Editor Browser and Printer This must be used on initial installation of the system to select the user preferred options This allows for later file access e g the View facility for the Model Definition in ESP Process The PC default for the Editor and Browser is the
423. s whose chemistry contains rate limited reactions This facility allows the user to specify both liquid and vapor hold up volumes for specific column stages The End Key changes the display and returns the user to the process block display Condenser Type This function is optional and allows the user to specify the type of condenser If no data is entered the condenser is assumed to be partial condenser The End Key returns the user to the process block display Except those options above there are three more options available for the mass transfer limited column Mass Transfer Parm This option allows the user to specify vapor liquid mass and heat transfer coefficients on each stage of the column The coefficients are overall coefficients and apply to all components The interfacial transfer area must also be specified If the same coefficients are used throughout the column the coefficient may be varied to meet a composition specification OLI ESP User Guide Mass Transfer Multi Stage Process Blocks e 579 by means of the spec control parameters The End Key returns the user to the process block display If the mass and heat transfer coefficients are not specified by the user then the software will calculate them based on column type the user chooses Column Type This option allows the user to specify column type and the specific parameters There are four column types available Packed column Sieve Tray and Bubble Cup and Valve Tray The End
424. ser Guide Reference e 534 REC recommended by literature source EST estimated EXP based on experimental data e Data Uncertainty confirms the accuracy of a data item It can be expressed as percentage error standard deviation or as a value Date This entry confirms the last modification date to a data item Dates are automatically updated when other related data files are updated Created by This option displays the initials of the user who previously entered the data for the species data item Comments If an individual item has been updated then a comment will be associated with the updated value It is to be part of an archive system and is not yet available Keys For cross reference purposes the reference code and the equation code are stored in the support record These are the codes which are used to identify and store the reference and equation form in the Literature Chapter of the Databook Equation This option is available in the Species Chapter of the Databook and displays complete equation definitions for data in which coefficient values are specified OLI Databook Actions To Select an Action Either Press the Action Key and position the cursor on the Action or Press lt Alt gt and first character of Action e g lt Alt gt H for Help The following contains the Action Key facilities which are specific to ESP Process Check This facility is available in ESP Process and allows the user to dete
425. ser simply presses the Action Key to select the ScratchPad facility and chooses the option of interest using the Arrow Keys and the Enter Key The ScratchPad facility is also for streams that have been calculated during Process Analysis E Hsen PTD STE MA File Edit State File Units fScratchPaN Inflows Beier Normalize Setphase Model Help Temperature Pressure Total Flow H20 ALEL TIEL optional Process Entry stream if yes enter data amp press lt Enter gt END to leave data lt Esc gt Quit lt F1 gt Help lt F3 gt End Save lt F10 gt Actions lt Enter gt Continue The options available are Equilibrium Calcs Isothermal Adiabatic Set pH Bubble Point Dew Point Precipitation Pt Composition Target Vapor Target Hypoth Salt Point True Salt Point Isothermal This option allows the user to perform an isothermal equilibrium calculation The user simply has to supply the temperature and pressure of interest OLI ESP User Guide ToolKit e 254 Adiabatic This option allows the user to perform an adiabatic evaluation of the stream The user simply has to supply the adiabatic pressure and enthalpy of interest Set pH This option allows the user to set the pH of the stream by varying the composition of a particular component which the user selects from a list of the species defined in the Chemistry Model Bubble Point This option allows the user to determine
426. ser to override the Quick List defaults Additional Facilities Facilities in addition to those already described in the previous chapters of this section are available to the user to perform various operations within OLI Databook The functions are available in all chapters of the Databook and are screen specific i e only available on certain screens Access to the required facility is obtained by pressing the Action Key and choosing the appropriate facility The available facilities are described by screen Option heading below Options This function allows the user to change directories switch audible sound signal on or off and set up file options Each facility is described below Change Directories This facility is used if a private databank either has been created or is to be created in a directory other than the working directory e g OLI ESP TEST The user simply enters the directory name in the correct format Sound On Off On Databook is designed to give an audible on Error response to incorrect user input This is known as the Sound on Error option Sound Off is also available The preferred option is selected using the Arrows and Enter Key OLI ESP User Guide Databook e 106 Set Up Options This option allows OLl software users to customize Editor and Browser facilities to meet their requirements The default settings of the two facilities are identical Both use the MS DOS editor recognized by the name EDIT
427. sition different from those of the inlet streams The next block chosen is a separator called SEPARATE1 This unit allows us to physically separate the multiphase product stream from MIX1 into separate vapor liquid and solids streams OLI ESP User Guide Getting Started e 43 BASE WASTE gt ACID WASTE gt MIX1 Temperature C Pressure Atm Total Flow mole hr H20 NH3 CO2 S02 HCL H2S04 NaOH OLI ESP User Guide Figure 2 1 Process Diagram pH Neutralization Process MIXED WASTE SEPARATE1 Base Waste 40 1 200 55 51 1 0 0 1 0 1 5 SEPD SOLID CAUSTIC REAGENT SEPD VAPOR S SEPD LIQUID Acid Waste 25 1 150 55 51 NEUTRALIZE1 NEUTRALIZED LIQ Caustic Reagent 30 1 100 55 51 2 OO 00 0 Getting Started e 44 The combination of the mixer and separator represents a surge tank Generally a surge tank would be used in a pH neutralization process to dampen flow and composition fluctuations as well as to vent vapor release and to settle solids The neutralizer block then adds a reagent to adjust the pH of the liquid from that of the separator effluent liquid to the desired value The following instructions are designed to take you on a tour through some of the interesting features of the ESP Process Analysis facilities The Tour Starts Here e Start ESP by clicking on the OLI ESP icon or by using Start gt Programs
428. splay Block Results Process Material Balances Display Material Balances Calculate Display Stream Results After the simulation has been completed this area is used to display the results for individual process streams The streams are identified by the user defined names along with their flow to and from Process Blocks The results are accessed by selecting the stream of interest using the Arrow Keys and Enter Key The stream composition and phase distribution as well as other properties such as stream density flow and enthalpy are then displayed ScratchPad At this point the ScratchPad facility is available to perform a variety of point calculations Reference Process Stream Definition Process Entry Stream Definition pg 265 for a full description of ScratchPad facilities OLI ESP User Guide Process Modeling e 327 View Initially the stream results show the phase distribution of the stream species and the component flows on an ionic species basis The facility is available to the user to change these display parameters and is achieved via the Action Key and selecting the View facility First the user would select the type of species flow distribution Molec Composition This selection sums the respective species flows occurring in different phases and displays the results as a total component flow lonic species are also recombined to be displayed on a molecular basis lonic Composition This selection sums the respec
429. ss Applications e 413 STREAM OUTLET TO FROM Temperature C Pressure atm pH Total mol hr H20 HCL FEIIIOH3 FECL3 NIOH2 OHION CAOHION CLION FEIII20H2ION FEIIICL2ION FEIIICL4ION FEIIICLION FEIIIION FEIIIOH2ION FEIIIOH4ION FEIIIOHION HION OLI ESP User Guide SEPARATE STAGE2 7 5281 6 4862 5 5248 8 4558E 4 0790 5 8148 2 9015E 9 8485 1 0582E 5 5241E m E m E E m E m E E m E E E 13 07 20 08 06 07 26 18 22 18 16 09 09 11 07 MGION MGOHION NAION NICLION NIION NIOH3 ION NIOHION CAION Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction SOLId fraction Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol Ionic Strength 33418 1 0799E 05 6 3175 4 0347E 05 2 8700E 03 3 8456E 11 4 3402E 06 26823 11226 1 0980E 02 4 1595E 07 6 8930E 02 97 999 75349 Process Applications e 414 STREAM NICKEL WASTE TO FROM SEPARATE STAGE2 Temperature C 31 669 Pressure atm 1 0000 pH 0 0 Total mol hr 79515 mol hr FEIIIOH3 6 5481E 03 NIOH2 78860 Incinerator Block Total g hr 73 791 Volume m3 hr 1 7823E 05 Enthalpy cal hr 1 0365E 05 Vapor fraction 0 0 SOLId fraction 1 0000 Organic fraction 0 0 Osmotic Pres atm 0 0 Redox Pot volts 0 0 E Con 1 o
430. ssed as real numbers in double precision format see below Mathematical operators Mathematical functions LOG EXP LOG10 Calculation limiting function STEP Double Precision Format If any coefficients expressed in scientific notation are included in the DEFINE expression they must be expressed in double precision format That is the letter E normally used to express standard form coefficients i e 1 0E 03 must be replaced with the letter D i e 1 0D 03 This requirement is for software purposes only and does not effect the Chemistry Model Definition OLI ESP User Guide Chemistry Models e 165 Calculation Limits On Define Expressions If required lower and upper calculation limits can be included on user variable definition expressions This allows an expression to be determined only when a specified variable lies within a specified range The DEFINE expression is determined to be zero when the specified variable value falls outside of the required limits This facility is used by entering the keyword STEP followed by the limiting variable and the lower and upper values to be considered The syntax for the STEP function is of the form STEP variable lower limit upper limit The STEP specification is entered as a multiplier linked by an asterisk multiplier operand to the required variable definition expression Hence STEP is equal to one if the required variable value is within the specified limits
431. stry Models e 161 WRN Warning Log displays error and warning messages for problems encountered during Model Definition Solver file generations Model Definition Bypass Creating the Model Definition should only be bypassed if the Model Definition File has previously been created and the user is satisfied with the model chemistry and the model phases previously specified Generally this bypass facility is used to access the Model Definition file that has previously been created in cases for which the user wishes to include additional user defined chemical phenomena Model Solver Bypass This step should only be used for previously created Model Solver files that have not been modified in any way If the defined chemical phenomena and or solids deletion specifications are amended then the Model Solver files must be re created The Bypass facility allows the user to return to view an existing Chemistry Model and all the related files Solids Deletion If the user specifies the solid phase to be considered in the model generation Reference pg the software predicts all possible solid species including hydrates for the system This can result in the creation of a Chemistry Model too large for the software to prepare The facility is therefore available for the user to selectively remove any solids which are not of interest from the model Beyond the issue of feasibility OLI ESP User Guide Chemistry Models e 162 deleting solid
432. sure to default to the feed value The solid rate may be specified in moles hr grams hr or gram solid gram liquid The solid may be the total solid or the sum of a list of specified solid species Since some computation options require iterative procedures for temperature pressure or feed addition flow convergence parameters may be entered The minimum maximum step size and maximum number of iterations may be entered for temperature pressure or feed addition flow convergence If they are not entered appropriate default values are used Guidelines 1 The only inlet streams allowed are the feed stream and the optional feed addition stream 2 The only outlet streams allowed are the slurry stream and the optional vapor outlet 3 If Option 6 is specified the feed addition stream must be a process entry stream That is the feed addition stream cannot be a product from another process block or be a recycle stream 4 For Options 2 3 4 and 6 the Solid Rate may be the total solid or a list of specified precipitates Filter Unit This is a crystallization process unit which models the separation of the liquid portion of the feed stream from the solid portion of the feed stream The liquid and solid are divided between the filtrate and solids outlet streams based upon specified fractions or flows Data Requirement One feed stream entering the Filter must be named along with the stream temperature pressure total flowrate and compos
433. t screen of the WaterAnalyzer should be displayed This screen identifies the water samples within the WaterAnalyzer by name and date and also confirms if the sample compositions have been reconciled for electroneutrality and pH To use this function the Action Key should be used and the OLI Streams facility chosen On selecting the new OLI Stream option from the succeeding screen the user can specify the OLI stream name for the sample On pressing the Enter Key a list of samples within the WaterAnalyzer is displayed from which a selection can be made The sample of interest is selected using the Arrow Keys and the Enter Key Stream Conversion On selecting the sample of interest the onic species distribution is converted to molecular species inflows A message is displayed informing the user if the stream conversion has been successful with the option to save the OLI stream composition Send If the user saves the OLI Stream data there is a facility available to export this stream to either an existing or new process defined within the Process Build Section of ESP However in this release of ESP we recommend retrieving a WaterAnalyzer stream from ESP Process Build rather than using the Send facility This is achieved by using the File facility located on the stream definition screen Select the Open menu option and then give the name of a WaterAnalyzer file OLI will locate the stream and import it Guidelines 1 A water sam
434. t this is the reagent stream Enter the name CAUSTIC REAGENT and press lt Enter gt e The window for describing the state of the feed stream will now be activated The values already assumed to be in METRIC should be entered based upon the detail provided in Figure 2 1 Once this is complete simply press lt Enter gt and then lt Esc gt to move onto the next stream e You will now be prompted to enter the name of the second feed stream Type the name SEPD LIQUID a product stream from the Separator Block and press lt Enter gt e The name of the product will be NEUTRALIZED LIQ Enter that name then press lt Enter gt e You will now be prompted to select the type of neutralizer Select Fix pH and press lt Enter gt At the prompt for a value for pH enter 9 0 and press lt Enter gt then lt Esc gt back to the Neutralizer schematic OLI ESP User Guide Getting Started e 49 e Press lt Esc gt once again to leave the block and press lt Enter gt to Save the information you provided e The Process Block Summary shows all three blocks in our process Use the Quit Key to return to the Working in Which Mode screen we are now ready to go to Process Analysis Simulating the Process e We are now ready to execute the simulation Select Process Analysis and press lt Enter gt The home screen of Process Analysis displays what results are available to be viewed On this screen Calculate should already be highlighted so just press
435. t to describe a biochemical reaction the temperature dependency of these values can be expressed in the Arrhenius form Rate A exp u RT To use this form for the growth or decay rate select the Sections facility choose Bioreactions and then select the Temperature Function of interest To use the temperature dependency functions at least the reference rate must be entered Defaults are accepted for u the Arrhenius Temperature Characteristic and the reference and maximum temperatures VG INHIB Generation of The Model Solver OLI ESP User Guide Chemistry Models e 201 Once any specific bioreaction constants for the model have been entered the user returns to the usual method to finish building a Chemistry Model This is achieved by selecting the Exit option from the bioreactions selection menu and then continuing to build the Model Solver Once the Model Solver is built the user can view the biotreatment equations which have been generated This is achieved by selecting the Bioreactions option in the Model Solver Report menu lon Exchange OLI can model ion exchange a sorption phenomenon in which an ion in solution replaces an ion on a charged medium An example of this would be Zn replacing Na on a polystyrene sulfonate resin This facility can be used to simulate various treatment and purification processes including water softening and desalting lonxEntry lonxEntry is an ESP facility which allows easy entry of ion excha
436. tendency is a measure of the probability for a solid to form The higher the scaling value the more probable the solid species exists in the Chemistry Model being defined Values greater than 1 0 are likely to form On completing the initial WaterAnalyzer evaluation the user should check the solid species scaling tendencies predicted Guidelines It is advised that a WaterAnalyzer evaluation is initially performed using a scaling tendency only Chemistry Model The software predicts the probability of each solid species forming during the evaluation If any values are greater than one it is strongly recommended that the user include these species in the Chemistry Model and then re evaluate the water samples that have been entered OLI ESP User Guide ToolKit e 229 Water Sample Specification On completing the Lab Entry Chemistry Model generation the user should use the Sample Manager function to define water samples The WaterAnalyzer is a facility which stores organizes and performs calculations on water samples The user can enter the concentrations for a sample measured qualities and the conditions of the sample e g pH and density The stream composition can then be reconciled to an electrically neutral state i e total positive charge equals total negative charge by the addition of a charged species The pH reconciliation allows the user to specify the stream pH value and meet this value by the addition of an acid or base chem
437. termines the phase separation and intraphase speciation for a Chemistry Model including both equilibrium and user defined rate limited reactions i e bioreactions kinetics redox reactions Between 1 7 inlet streams are mixed and considered as a single feed There are three types of reactors currently supported They are Aqueous This reactor is used to simulate electrolyte chemical reaction systems Nonaqueous This reactor is used to simulate non electrolyte chemical reaction systems Bioreactor This reactor is used to simulate an electrolyte chemical system in which a bioreaction occurs OLI ESP User Guide Process Modeling e 272 Saturator an Environmental or Conventional Process Block which determines how much a given feed stream is needed to saturate a product stream Sensitivity an ESP Control Block which varies selected block parameters in a process and reports on selected monitored stream variables Separator a Conventional Process Block which allows up to 7 inlets to be separated into distinct physical phases Suspended solids entrained liquid dissolved vapor and dissolved liquid can be specified An equilibrium will be performed adiabatically Settler a crystallization process unit which models the separation of the liquid portion of the feed stream from the solid portion of the feed stream The liquid and solid are divided between the filtrate and solids outlet streams based upon specified fractions or flows The sol
438. tes can be defined as a lumped substrate that is as a substrate characterized by properties such as representative MW ThOD TON or TOC OLI ESP User Guide Chemistry Models e 196 The Search facility can be used within the BioEntry facility to locate a particular species in the databank and private databanks can be used to define a particular species if it is not in the OLI databanks Alternatively a lumped substrate can be characterized by entering the following data about the substance MW Molecular Weight ThOD Theoretical Oxygen Demand g ThOD mol TON Total Organic Nitrogen g N mol TOC Total Organic Carbon g C mol Estimated stoichiometry for C H O N Cl S P fractional coefficients are allowed Guidelines For Lumped Substrates 1 OLI recommends a 0 95 COD ThOD ratio as a rough approximation Contact OLI for a list of the COD to ThOD ratios of some common organics 2 In general when characterizing a lumped substrate the user should enter as much data about the substrate as is known 3 Ata minimum either the molecular weight MW or the theoretical oxygen demand ThOD is required The stoichiometry for Cl S and P is required when these elements are present in the lumped substrate 4 If the stoichiometry for C H O and N is known these are preferred to the MW ThOD TON and TOC values Selection Of Energy Reactions For each substrate defined the possible energy reactions which can occur are also sele
439. th the screen menu interface the user can provide the information required to specify the individual unit operations The currently available unit operations are Absorber Bioreactor Clarifier Compressor Controller Crystallizer Dehydrator Extractor Electrodialysis FeedForward Heat Exchanger Incinerator Combustor Manipulate Membrane OLI ESP User Guide Overview e 28 Mixer Neutralizer Precipitator Reactor Aqueous Nonaqueous Bioreactor Saturator Sensitivity Separator Splitter Full Stream Component Stripper In Process Analysis the execution and analysis of a process flowsheet is accomplished using information defined in Chemistry Model and Process Build In Process Summary the user can direct a report describing the simulation results to an appropriate output device i e disk printer OLI ScratchPad In addition the user has access to OLI ScratchPad with respect to process streams This facility allows the user to select an individual stream in a process flowsheet and perform additional scratch pad calculations Such point calculations include isothermal adiabatic set pH bubble point dew point etc OLI CSP This section describes the OLI Corrosion Simulation Program CSP The same corrosion technology is also available in OLI s new software The OLI Corrosion Analyzer CSP OLI s corrosion simulation tool provides a unique component CSP Corrosion In CSP Corrosion a stream which is defin
440. the Action Bar facility Report Generation The summary report is produced simply by positioning the cursor on the Generate Report option shown on the display and pressing the Enter Key OLI ESP User Guide Process Modeling e 332 Chapter 7 Process Applications General Description This Applications section contains specific examples of using ESP Process and should guide the user in generating Chemistry Models and simulating processes Overview The Applications described in this section include simple Chemistry Model generation and the addition of chemical reaction phenomena including the use of private databank information The processes described include most individual or combinations of Process Blocks available through ESP Process inside Process Build Dynamic simulation is also included and related to specific engineering problems Initially the procedure for generating a simple Chemistry Model is described This model is the one used for all the Conventional Process Block simulations In addition the procedure for generating a Chemistry Model is the same for the specific engineering examples described Process examples are then described For applications involving specific chemistry the rESPective Chemistry Models are included at the end of the section for reference Content Some specific engineering applications described in this section include e Two Stage Neutralization Process Steady State and Dynamic e Solvent Ex
441. the ESP Process simulation program MSEPUB This is the mixed solvent electrolyte MSE framework version of the aqueous database It is a subset of the PUBLIC database and will eventually replace the PUBLIC database GEOCHEM This databank contains approximately 90 chemical species used to describe typical geological formations These minerals tend to equilibrate with water over long periods of time and hence should not normally be included in equilibrium based calculations GEMSSE this is MSE version of the GEOCHEM database LAB This databank contains approximately 150 primary anion and cation species and contains the required data to perform WaterAnalyzer calculations Reference OLI Toolkit section for further details It is OLI ESP User Guide Databook e 70 recommended that the user only accesses this databank to determine the ionic species recorded and available for use in WaterAnalyzer calculations Reference on pg and on pg LOWTEMP This databank contains approximately 200 solids whose data has been extrapolated from the minimum temperature to 50 C CORROSION This databank contains the oxides and hydroxides required to perform Corrosion calculations CRMSE this is the MSE version of the CORROSION database ALLOYS This databank contains information on alloys required to perform corrosion calculations CERAMICS This databank contains information on certain ceramic materials CEMSE this is the MSE version of the
442. the Experimental Chapter of OLI Databook Method Initially the databank to be searched must be specified e g PUBLIC GEOCHEM followed by the required chapter i e Species Synonym Experimental Structures on the following screen The Action Key is then used and the Search facility chosen Note When using the Experimental Chapter of the Databook the appropriate data section Vapor Pressure Heat Capacity Solubility must also be defined prior to using the Search facility From the subsequent list displayed the search By Species Name option is specified The user can then enter the chemical name or a synonym for the species of interest and a databank search carried out Note If a synonym name is used it is advised that the user also accesses the Databook Synonym Chapter to confirm that the particular species has been located OLI ESP User Guide Databook e 87 Wildcards Alternatively if the user is unsure of the exact chemical name of a compound and only a particular elemental component is known a databank search can be performed on an elemental name basis This type of search is known as a wildcard entry and provides a listing of species by name within the databank containing the specified wildcard To perform a wildcard search the user simply has to enter the chemical component elemental name prefixed and suffixed with symbol e g sulfur Depending on the elemental name involved the user must take care in provi
443. the SPECIES Section Next the COPRECIPITATION Section must be added just prior to the final END followed by the Equilibrium equation MGCO3AALT CAION CACO3PPT MGION Note that the new species name is the MGCO3AALT which represents the coprecipitant species into the established regular crystal lattice The new section will appear just prior to the final END as COPRECIPITATION MGCO3AALT CAION CACO3PPT MGION Guidelines 1 The present implementation of Coprecipitation models is limited to substitution of species cations into specific types of solid crystal lattices A complete list of the cations and solids is given in the following pages 2 The reaction equation for the Coprecipitation must be written precisely in the order illustrated starting with the coprecipitant form of the solid with the suffix LT OLI ESP User Guide Chemistry Models e 192 3 The current implementation is limited to the prediction of small amounts of Coprecipitation into an established solid The mole fraction of an LT species in the solid solution phase is greater than 0 05 the simulation is invalid 4 The PUBLIC Databank does not currently contain all of the solids implied by the tables at the end of this subsection If the user wishes to use such a solid in a coprecipitation reaction a Private Databank containing the necessary solid must be created COPRECIPITATION Chapter in that Databank General Formula MCO3 MCO3 MO MO MF2 MF2
444. the Sodium ion species to be considered the software automatically includes the NaOH species in the inflow listing Model Generation The Chemistry Model definition and Model Solver are generated in the normal manner The user must insure an Electrolyte Model is generated but can select the respective phases to be considered Note Both the solid and vapor phases are initially shown for consideration but can be deleted The Non Electrolyte Model should not be selected for a Lab Entry Chemistry Model During the model definition creation neutral molecular inflows are included into the file for all the ionic species i e Z species defined by the user Solids Inclusion From the ionic species inflow listing the software selects all possible solid species that could exist during the Chemistry Model Definition File creation This list may have many species as both anhydrous and hydrated solid species are predicted Because of this the solid phases will not be predicted from within the WaterAnalyzer Instead all solids will be evaluated for scaling tendency only OLI ESP User Guide ToolKit e 228 However the user can selectively include solids species of interest This is achieved by using the Action Key and selecting the Solids facility From the list displayed the user can choose the solid to be included by highlighting the species of interest using the Arrow Keys and pressing the letter S character key Scaling Tendency Scaling
445. the current efficiency in fractions must also be entered Unit Configuration This facility allows the user to add an inlet stream to the unit and is accessed via the Action Key and then selecting the Config facility This is the only option provided for by the Config facility for this unit Guidelines When additional streams are to be added to the unit the user must first insure the minimum data requirements for the unit are specified prior to using the Config facility OLI ESP User Guide Process Modeling e 305 Biotreatment Process Blocks This section contains detailed specification requirements the biotreatment process block available in ESP The units available are e Bioreactor e Clarifier In ESP there are two types of Bioreactors that are available One Bioreactor has the clarifier built into the unit the other does not The anaerobic reaction in ESP biotreatment has been upgraded to reflect the type of reaction typically found in municipal and industrial processes From an aqueous solution perspective this is important since the primary reaction product is acetic acid rather than methane The biochemical reaction is simulated as a completely mixed homogenous solution based reaction that is the substrate and micro organisms are suspended within the liquid The composition of the solution at thermodynamic equilibrium is the composition used to determine the reaction rates and thus the reaction extent Bioreactor Unit
446. the format EXTNT reaction identification number user defined rate expression Reaction End In order to complete the reaction the keyword END must be entered This must be placed on the succeeding line to the keyword define i e EXTNT rate expression OLI ESP User Guide Chemistry Models e 213 Example This description on how to define a Non Electrolyte chemical reaction can be summarized with a simple example Consider the following liquid phase kinetic reaction aA bB E cC dD E where a b c d are stoichiometric coefficients A B are reactant species C D are product species E is an inert species The reaction rate expression is 3 2 rate x Flow of species B y Flow of species C where x 960 7 exp 220 Temperature K y 350 exp 110 Temperature K If the chemical species have been entered into the model file in the following order A B E C D then the reaction section of the model file will be of the form OLI ESP User Guide Chemistry Models e 214 LIQUID REACTION 1 a bOcd x 960 7 EXP 220 T y 350 EXP 110 T R 1 x FCOMP 2 3 2 R 2 y FCOMP 4 EXTNT 1 R 1 R 2 END A specific example can be referenced in A Guide to Using ESP Chapter 3 Process Applications Selected Species Chemical Equilibrium Chemical Equilibria can be included in the Non Electrolyte Chemistry Model for either the vapor phase or the organic liquid phase or for both phases Edit
447. the solids from the effluent Unit Parameters One or more solids can be selected whose concentrations will be combined to calculate the target solids specification value This is achieved by using the Action Key and then selecting the Parameters facility The solids of interest are selected from a list of all solids in the Chemistry Model by positioning the cursor bar on the solid and pressing the lt Space Bar gt At least one solid should be selected The value and units of the target concentration are then entered Other options in the Parameter facility include Pressure The pressure loss across the unit or the exit pressure of the effluent may be specified Temperature Bounds The upper and lower limits of temperature can be set along with the step size The default temperature bounds are O and 400 C The default step size for the first iteration is 1 The default for subsequent iterations is 20 C minimum and Tmax Tmin 10 Max Iterations The number of iterations can be changed from the default of 50 iterations OLI ESP User Guide Process Modeling e 296 Unit Configurations This facility is accessed using the Action Key and selecting the Config facility It allows the user to add or delete extra inlet streams to the unit An additional six aqueous feeds may be defined if required Guidelines 1 Systems with difficult chemistry i e multiple phases multiple solids may have problems in converging this process block If t
448. the utility stream outlet temperature change in temperature or flowrate OLI ESP User Guide Process Modeling e 279 For definitions in which the utility stream exit temperature or change in temperature is specified the utility stream flowrate is automatically modified The initial user defined value is changed in order to meet the required temperature operating requirements Conversely if the utility stream flowrate is defined its respective exit temperature is determined in order to comply with the process stream duty requirements Flow geometry can be either co current or counter current and a minimum temperature approach can be specified Guidelines 1 Additional inlet streams cannot be defined for this unit 2 Process streams from other process units can be used as the utility stream if required However for this type of operation only the outlet temperature can be specified by the user Compressor Unit This is a conventional process block which allows the compression of 1 7 feed streams into a single product stream The compression can be carried out on either an isentropic or polytropic basis The resulting phase separation and speciation within each phase is computed Data Requirement The unit s stream inflows and exit flow must be given distinct names This enables streams and units to be recognized and linked together when building a complex process A minimum of one feed stream together with its conditions must be de
449. tics the use needs to create the standard equilibrium model and then edit the MOD file and add a kinetics section to the bottom of the file The user does not need to modify the equilibrium reactions the software will make the modifications The following is an example of kinetics section to be added to the model file see OLI documentation for details KINETICS REAC1 CACO3PPT CAION CO3ION OLI ESP User Guide Chemistry Models e 170 RATE1 STD KF 1 0E 03 KR 1 0E 05 NOEQ1 CACO3PPT lt OPTIONAL Method In order to include chemical reaction kinetics the Model Definition must first be created and then edited using the Action Key choosing the Sections facility From the list displayed the Kinetics heading is chosen followed by Continue on the succeeding screen Data Entry The Model Definition is then displayed and can be edited as required by inserting the relevant data at the end of the equilibrium relationships listing Note the data insertion must be prior to the final END statement displayed on the file The first requirement is to input the keyword KINETICS as a header record at the end of the equilibrium relationship listing The chemical kinetics to be considered can then be added Generally the Kinetics section will be in the form KINETICS REACn RATEn END A maximum of fifty aqueous phase reactions may be specified if required Each reaction is defined in two parts namely Keyword Definition OLI ESP User
450. tion kinetics or equilibrium are defined This is achieved by the user defining a rate expression which is then made equivalent to the keyword EXTNT for reaction kinetics or RESIDU for chemical equilibrium In order to comply with the required FORTRAN syntax all data in this section must be entered starting with the seventh column of the Model Definition file OLI ESP User Guide Chemistry Models e 212 Variables The user defined kinetics or equilibrium reaction may include user defined variables These variables must be defined prior to the rate expression and must be identified with a name 2 6 characters long The variable can be defined using a combination of user defined variables and reserved software variables a list of which is included in Appendix Il for reference An additional requirement is that any numbers expressed in the definition equations must be expressed as real values Rate Expression Once the user defined variables have been specified the rate expression can be defined Normally this is identified with the character R followed by a sequential identification number shown in brackets However the expression can be identified with other characters provided that they do not appear on the reserved variable list More than one rate expression can be defined per reaction Finally the defined rate expression is made equivalent to the keyword EXTNT for reaction kinetics or RESIDU for chemical equilibrium and usually has
451. tions are defined on individual screen displays OLI ESP User Guide Process Applications e 457 Entry Block State Specifications The Entry stream parameters and compositions are then defined The steady state results predicted using the Neutralizer Blocks available in ESP Process Blocks are used to specify species mole fractions for the respective streams refer to Neutralizer Block pg 396 for further details The waste effluent Entry Unit 1 is defined as having a total flow of 110m hr and not as 100m3 hr as in the steady state analysis The extra 10m3 hr is to be used to test controller performance The respective acid flowrates to the two tanks are specified as 3m hr and 1m hr These ratings are slightly greater than the steady state results Reference Neutralizer Block pg 396 and allow a margin for the control of effluent pH during process disturbance conditions The effluent vapor phase and species equilibria are not to be considered in this particular example This is because they are fixed composition streams By calculating the electrolyte equilibrium only at the start of the simulation as opposed to every time step significant calculation time can be saved Therefore the three Entry Unit State Specifications are Unit 1 Waste Effluent No vapor time O hrs No equil time O hrs Temperature 23 C Pressure 1 0 atm Total flow 110 m hr H20 0 9912 mol frac CO2 2 259E 14 NACL 3 625E 03 NAOH 3 702E 03 NA2C03 1 315E 03 CASO4
452. tions cannot be met the error condition is raised Unit Configuration This facility allows the user to add or delete extra inlet streams to the unit and is accessed via the Action Key and then by selecting the Config facility An additional six feeds may be defined if required Guidelines When additional streams are to be added to the unit the user must first insure the minimum data requirements for the unit are specified prior to using the Config facility Heat Exchanger Unit This is a conventional process unit which allows energy to be added to or removed from a single stream or transferred between a process stream and a utility stream Data Requirement A minimum of one inlet and corresponding exit stream must be named for the unit Optionally when simulating heat transfer between two streams the utility inlet and outlet flows must also be identified The inlet stream s temperature pressure flows and composition data must also be defined by the user Additionally the unit operating conditions must be specified Unit Parameters The unit operating conditions are specified via the Action Key and then by selecting the Parameters facility Three options are available for defining the process exit stream requirements the required exit flow temperature the change in stream temperature or the heating duty of the process unit may be specified For systems in which a utility stream is defined the option is also available to specify
453. tions occurring in a waste gas incineration unit Non Electrolyte Models containing kinetic type reactions are not supported for any of the PC Versions Please contact OLI for details OLI ESP User Guide Chemistry Models e 210 Chemical Kinetics Chemical Reaction Kinetics and Equilibria can be included in the Non Electrolyte Chemistry Model for either the vapor phase or the organic liquid phase or for both phases Edit In order to include chemical reaction kinetics the Non Electrolyte Model Definition file must first be created and then edited using the Action Key and choosing the Sections facility followed by Non Electrolyte model title on the succeeding screen From the list displayed either the Liquid Phase Kinetics or the Vapor Phase Kinetics heading is chosen followed by Continue on the succeeding screen The Non Electrolyte Model Definition file extension MD2 created only for a Non Electrolyte model is then displayed and can be edited as required by inserting the relevant data at the end of the file listing Note The data insertion must be prior to the final END statement displayed on the file Data Entry A maximum of fifty kinetics and or equilibrium reactions may be specified for each phase Each phase is considered as a separate system The reaction section for a phase is structured into four easily defined parts namely Reaction Keyword Reaction Stoichiometry Reaction Kinetics multiple entries if require
454. tive species flows occurring in different phases and displays the results as a total component flow Molecular Phases This selection displays the respective species phase distribution and shows the flow of a component occurring in each phase lonic species are also recombined to be displayed on a molecular basis lonic Phases This selection displays the respective species phase distribution and shows the flow of a component occurring in each phase Scaling Tendencies This selection displays the scaling tendencies for the solids in decreasing order A scaling tendency of 1 0 or greater indicates that a solid is likely to form Units The units in which results are displayed can be changed to suit user requirements and is achieved via the Action Key and selecting the Units facility The results can be displayed in SI METRIC or ENGLISH equivalent units or alternatively the selection of USER allows the customization of a set of units in order to meet specific requirements Display Block Results After the simulation has been completed this area is used to display the results for a selected Process Block This option is available for all Process Blocks for which such information is essential Block reports display primary operating parameters such as Conventional Blocks generally report the heating or cooling duty required to satisfy the user defined operating conditions Multi Stage Blocks report column profiles liquid and vapor compositi
455. tline screen by screen guide of the Chemistry Model Building Structure Chemistry Model Overview This section describes in detail the requirements to build a Chemistry Model The Chemistry Model is important as it describes the specific chemical species and chemical equilibria involved in the application being considered OLI ESP User Guide Chemistry Models e 146 The OLI software uses a highly advanced thermodynamic and mathematical framework to predict the equilibrium properties of the chemical system This predictive framework is based upon e the Revised Helgeson Equation of State for predicting the standard state thermodynamic properties of all species including organics in water e the Bromley Zemaitis framework for predicting the contribution of excess thermodynamic properties of ionic species in water e the Pitzer formulation for the prediction of the excess thermodynamic properties calculation of molecular species in water and e the Enhanced SRK Equation of State for the prediction of vapor and organic liquid phase thermodynamic properties This enhanced equation of state applies to organics which are sparingly soluble in water and which form a second liquid phase which is largely ideal The extensive OLI Databanks support this predictive framework and are accessed for any required thermodynamic data during Chemistry Model definition The building of a basic Chemistry Model is a quick and simple operation It is also an esse
456. to control a process variable of interest with the introduction of a control loop OLI ESP User Guide Dynamic Modeling e 524 During the simulation the control loop measures the process variable of interest from a specified Unit or Node The variables that can be measured include temperature pressure pH level flow and composition The measured process variable is then compared with a user defined setpoint and an appropriate adjustment is made to the controlled parameter This parameter could be a valve stem position pump speed or another control loop setpoint Controller Types The software allows for a wide variety of controllers to be specified The controller algorithms which are available include Velocity Positional Switch Multicascade Ratio and Trim Each control loop must be identified with the software keyword CLOOP followed by an identification number The controller location the controlled parameter and the process variable and its setpoint value need to be defined by the user Controller Settings When specifying a control loop the controller settings need to be defined These settings can be modified during the simulation in order to tune the controller and optimize system response The user can specify either a proportional proportional integral or proportional integral derivative controller with its respective gain integral and derivative time values being equated to software keywords namely KC TAUI and TAUD I
457. to the complete set of services as described below Units The customary facility for varying units Plot The facility to produce a graphical plot of the current tabulated values The first column in the table is assumed to be the x axis variable All others are assumed to be y axis variables OLI ESP User Guide ToolKit e 258 Variables This option is the heart of Show Results The current X and Y variables are shown The user may select any X variable and up to 5 Y variables by toggling to any of the six fields If the field is blank or made blank by the user the use of the Enter key will lead to a menu offering a broad range of variables from which to select The choices are OLI ESP User Guide ToolKit e 259 CHOICE Dominant Species Element Inflow Species User Define Mass Density Miscellaneous Plot Options TYPE OF VARIABLE SELECTION a facility to view and select species in order of their predominance a menu of all material balanced groups e g S 2 Cl 1 etc a menu of all Inflow variable names a menu of all true species including aqueous complexes a facility where the user can define new variables which are functions of existing variables a menu of various phase mass and density variables a menu of several other variables including temperature and pressure This facility allows the user to modify various plot settings This includes OPTION Scaling Labels Device Device Port Co
458. tory Pressure Differential User Specified Mandatory Permeability of Water User Specified Mandatory Number of Increments User Specified Default 1 Cation Anion Control User Specified Default Cation Permeabilities User Specified List Provided OLI ESP User Guide Process Modeling e 299 Please note that permeabilities must be provided The user will be given a list of all species molecular and ionic in the chemical system being simulated Permeabilities are only entered for cations or anions depending upon the choice of Control Anion or Cation specified by the user Unit Configuration This facility allows the user to add a permeate inlet stream to the unit and is accessed via the Action Key and then selecting the Config facility This is the only option provided for by the Config facility for this unit Guidelines When additional streams are to be added to the unit the user must first insure the minimum data requirements for the unit are specified prior to using the Config facility Electrodialysis Unit This is an environmental process block which allows for the separation of salts from a single process feed stream through the use of electrodialysis As a result of this separation two product streams result one called the concentrate stream and the other called the dilute stream The feed must actually enter the unit as two separate streams a dilute feed and a concentrate feed This is accomplished either by the user s
459. tractor e Stripper OLI ESP User Guide Process Applications e 333 e Absorber Each process will now be considered in more detail Chemistry Model Generation This chapter describes the creation of a simple Chemistry Model and is used in various block examples described in the following chapters of this section Process Name Using the ESP Process component of ESP the user is first prompted to select the required process The user should select the New Process option and then identify the process with a name e g DEMO1 Chemistry Model On naming the New Process the Chemistry Model Mode is selected and the New Model option should be chosen The Chemistry Model can then be named e g DEMO1 The name can be the same or different from the process name Thermodynamic Framework Select the Aqueous Thermodynamic Framework by using the arrow keys to postion the cursor and then press the lt Spacebar gt to select the framework Press lt Enter gt to continue Databooks A list of available Databooks will be displayed We will not use any additional Databooks Press lt Enter gt to continue OLI ESP User Guide Process Applications e 334 Process Chemistry After naming the Chemistry Model the user supplies a list of chemical inflow species to be considered The species for this example are as follows H20 C13H28 BENZENE CACO3 NAOH 02 The species phases are then defined Phase The phases to be considered are sel
460. tream 4 Once the fraction or flow of liquid to the filtrate or solids stream is specified the fraction and flow to the other stream is fixed and may not be specified The same is true for the solid MSMPRCrystal Unit iN This block models a mixed suspension mixed product removal MSMPR crystallizer The user specifies nucleation and growth rate constants crystallizer volume shape factors and crystal density The block computes the saturation and supersaturation concentrations of the solid species of interest the nucleation rate the growth rate the crystal size distribution and mass distribution and the zeroth through fifth moments Regression of experimental data is also available through the OLI Toolkit Data Requirement A minimum of one feed stream entering the MSMPRCrystal block must be named along with the stream temperature pressure total flowrate and composition data defined by the user or be a product stream from another Process Block Also the product slurry stream exiting the unit must be named Additionally the MSMPRCrystal kinetics and operating parameters must be specified Naming a feed addition stream and vapor outlet stream is optional Unit Parameters The MSMPRCrystal requires kinetics parameters and operating parameters The parameters are specified using the Action Key and selecting the Parameters facility The parameters include OLI ESP User Guide Process Modeling e 322 Kinetics Parameters Nucl
461. tream The Chemistry Model includes the required bioreaction kinetics Clarifier This process demonstrates the use of a clarifier The following sections describe the process in more detail Bioreactor Clarifier This example is used to demonstrate the use of the Clarifier for Biotreatment processes requiring several Bioreactors The Chemistry Model for this example is described in Bioreactions on page 503 Process Summary This process will use the previous bioreaction which possesses a bioreactor and clarifier as a single configuration case as the basis for this one This process will consist of one bioreactor and one clarifier Process Build Bioreactor Block On naming the process block e g BIOREACTOR the feed stream to the block is named e g BIOWASTE and its composition specified The feed properties are Temperature 20 C Pressure 1 atm OLI ESP User Guide Process Applications e 420 Flow 2 3072E 06 mol hr H20 2 3071E 06 WASTE 54 616 NH3 60 322 On specifying the feed stream composition the Vapor and Effluent streams are named e g VAPOR INTERMEDIATE Parameters Bioreactor Block The Bioreactor operating parameters are specified after naming the outlet streams This is achieved via the Action Key and selecting the Parameters facility Block Parameter Parameter Type Value Computation Option Isothermal 20 C Reactor Volume 300 m Oxygen Use Mass Transfer Coeff 100 hr Bioreaction Constants Hetero
462. treams that have difficulty in converging Set Trace This option will create a file with the extension OUE and will contain a detailed convergence history for all Process Blocks This is useful in determining probable causes for the nonconvergence of Process Block calculations Set State This feature is not functional in ESP OLI ESP User Guide Process Modeling e 329 Set Order This option will allow the user to specify the order of the blocks to be calculated It will also allow the choice of executing only part of the process Set Conv This option allows the user to control the convergence algorithm to improve the time a process will take to converge Recycle When this facility is selected an analysis for process recycle streams is done automatically and if recycle exists the user is allowed to choose from several options to define the tear stream and recycle convergence These options and their functions are Select Tear s Allows the user to define the tear stream s for their recycle loops Either one of a list of the minimum tear stream possibilities can be selected or the user can select tear stream possibilities Tear Stream Guess Allows the user to supply estimates for the tear stream s Max Iterations Change the default number of iterations that will be performed before a non convergent case will be terminated Not Converged Rule The choice to continue or stop when a loop does not converge Set Tolerances C
463. trophic ANAF 0 4 The Block Parameters specification is now complete Configuration Bioreactor Block For clarification purposes the air stream is included as an additional feed to the reactor This is achieve via the Action Key and selecting the Config facility The Inlet option followed by the Add Stream option is chosen and confirmed The additional feed stream can then be named e g AIR and its composition specified Use Set Phase to set the stream to Vapor Only The air properties are Temperature 20 C Pressure 1 atm Flow 1000 mol hr 02 210 N2 790 OLI ESP User Guide Process Applications e 421 The format of the process block display is as follows Activated Sludge MIX1 Process aake tetos aC TARTETER MIX Model Define BioReactor Vapor Optional VAPOR Inlet INTERMEDIATE Process Build Clarifier Block On naming the process block e g CLARIFIER the feed stream to the block is named as the outlet stream from the bioreactor e g INTERMEDIATE On specifying the feed stream the Effluent Wastage and Recycle streams are named e g OUTLET SLUDGE and RECYCLE Parameters Clarifier Block The Clarifier operating parameters are specified after naming the outlet streams This is achieved via the Action Key and selecting the Parameters facility For this case we will use the results from the previous problem OLI ESP User Guide Process Applications e 422 Block Parameter Value Wastage
464. ts the user simply uses the Action Key and chooses the Units facility A summary of the units currently being displayed is shown and are changed using the Arrow Keys Chosen display units are saved between sessions and are displayed until re specified by the user OLI ESP User Guide Databook e 98 Species Data Two important review facilities are available in the Species Chapter View Allows the user to determine literature references and quality of the data stored Evaluate Calculates temperature concentration dependent variables within the specified temperature ranges View The View facility provides full literature references the reference key quality accuracy information for the data the creator date of the last data modification and comments if any For function dependent variables for which coefficient information is displayed the complete function relationship can be viewed as well as the range over which the equation is accurate The equations that can be viewed include heat capacity vapor pressure equilibrium constant and solubility function relationships Method To Use View To use this facility the user must first select the type of data to be accessed i e General Information Aqueous Phase Vapor Phase Solid Phase using the Arrow Keys and selecting with the Enter Key The appropriate information is then displayed In order to determine further information for a particular item the user must highlight the specific
465. two types of valves available to the user Either a linear opening or equal percentage opening valve can be defined and are identified with the keywords LINEAR and EQUAL respectively Pump Specification If required a pump can be installed in a connecting Node to increase the fluid pressure to a Unit OLI ESP User Guide Dynamic Modeling e 523 A pump is identified with the keyword PUMP followed by an identification number and its location is defined by the downstream node DNODE in which the pump is situated Pump Discharge Pressure The discharge pressure of the pump is determined from the suction pressure and the head developed by the pump The head is determined from a pump curve defined by the user as a function of flow and pump speed The above characteristics are all defined using software recognized keywords KEYWORD DESCRIPTION PSDROP Pump suction pressure PSPEED Pump speed PCURV Pump curve data The pump curve and speed information must be defined by the user but the suction pressure is optional as it is assumed to be zero if no data is specified Pump Characteristics The user can optionally specify additional pump characteristics such as pump elevation from tank zero liquid level not including dished end and pump speed override switch Each characteristic is recognized with software keywords PELEV and PSWITCH respectively Control Loop Specification When defining the dynamic simulation the user has the option
466. u select Controller e For the name of this block we recommend pH CONTROL once again following the recommendation that the type of block be included in the name e For the Specification Stream the stream which will be monitored by the controller press lt Enter gt on the blank field and select NEUTRALIZED LIQ from the list e For the Specification Type press lt Enter gt on the blank field and select pH e Onthe next field enter the desired pH of 9 0 e In the section to be Controlled by Process Block Press lt Enter gt on the blank field and select CAUSTIC MANIPULATE please note the name may be truncated e Finally press enter on Block Parameter and select Factor Flow from the list Press the lt End gt key to leave the block and then the lt Esc gt key to return to the Working in Which Mode screen Simulating the Process e Torunthe process repeat the steps which are found in the ESP Process Tour Examining the Process e Select the Process Stream Results line and view the NEUTRALIZED LIQ stream In the previous tour the pH was exactly 9 0 Now the pH may be slightly different from pH 9 0 higher or lower depending on the current data in the database OLI ESP User Guide Getting Started e 57 The controller has a built in tolerance of 0 001 pH units The pH on any iteration falls with in 0 001 pH units the controller is said to be Converged and the calculation stops Figure 2 4 shows the stream report
467. uide Databook e 109 Esr Template Guidelines 1 Each line in an ESR file is organized into a keyword and then values The keyword always starts in column 1 and the value always in column 9 For data items which have more than one value e g MATC values are separated by one or more blanks wu 2 The character in column 1 of the record signals a comment 3 The character in column 1 of the record signals continuation The data which follows on that record is a continuation of the data on the previous record 4 The square brackets in the outline file indicate the data which should be entered for that line When using the OUTLINE ESR file replace the brackets with the values for that keyword 5 The use of lt gt in the outline file indicates that a Support Record can be added for that value There are two forms of the Support Record syntax depending on whether the value is a single value or a set of coefficients These forms are listed at the end of the file 6 The keyword is up to eight characters long however only the characters in columns 1 4 are used to identify the record The names allowed as keywords are the same names which are listed in the ASCII file PUBLIC DIC located in the ESP system directory The PUBLIC DIC file contains the descriptions and required units for each of the keywords and may prove helpful when creating an ESR file 7 An ESR file can be used to either add a species a species phase
468. uide Chemistry Models e 190 host solid the solid species which will receive the coprecipitating cation coprecipitating cation the cation which will replace the host cation coprecipitant solid the species that forms when coprecipitating cation replaces the host cation host cation the cation in the host solid which will be replaced by the coprecipitating cation OLI Form Of The Equilibrium Equation The Coprecipitation reaction is entered as an OLI equilibrium equation by simply writing the equation as described above but switching the left and right sides This will place the name of the coprecipitant solid as the first term of the equation an OLI requirement This appears as follows coprecipitant solid host cation host solid coprecipitating cation Coprecipitant Solid The name of the coprecipitating species is defined as coprecipitating host letter for cation anion lattice type Example letter for host cation species suffix LT This example will demonstrate how to write a COPRECIPITATION Section for Mg ion coprecipitating into a CaCO3 calcite type solid OLI ESP User Guide Chemistry Models e 191 First the name of the new coprecipitant species must be created To create this name simply combine the names as described above Refer to the tables on the following pages for the lists of code letters This will give MG C03 A A LT MGCO3AALT This new name must be inserted into
469. ulate the coefficients and interfacial area Contact OLI for specification for this user added subroutine This subroutine overrides any specification supplied as block parameters For a Nonaqueous Reactor either the liquid or vapor hold up volume in the unit must be defined Unit Configurations This facility is accessed using the Action Key and selecting the Config facility It allows the user to add or delete extra inlet streams to the unit An additional six aqueous feeds may be defined if required OLI ESP User Guide Process Modeling e 292 Guidelines 1 When using this process unit when specifying residence time the user must insure that the chemical reaction kinetics are specified in the Chemistry Model for the system Reference the Chemistry Models chapter of the OLI Engine Manual for further details 2 When additional streams are to be added the user must first insure the minimum data requirements for the unit are specified prior to using the Config facility 3 Either residence time and associated rate information or key reactions are given not both Neutralizer Unit This is an environmental process block which allows up to 6 feed streams to be neutralized by the addition of a suitable reagent The neutralization can be modeled adiabatically by mixing the inlet streams by varying the neutralizing reagent flow to meet a fixed pH set point Data Requirements A minimum of one feed stream and one neutralizing reagent stream
470. ummary The process involves the removal of phenol from a spent caustic effluent using solvent extraction techniques A light gas oil cyclohexane is to be used as the solvent Process Build On naming the process block e g PHENOL REMOVAL the number of column stages will be specified as 10 The top column inlet stream should then be named e g CAUSTIC WASTE and its parameters specified as Temperature Pressure 25 C Liquid Rate mol hr 121436 121363 121250 120978 120347 109035 1 0 atm OLI ESP User Guide Vapor Rate mol hr 38833 39459 39365 39237 38939 38249 86 82 47 56 09 63 Pressure atm Process Applications e 376 Flow 22000 0 mol hr H20 21014 3 H2S 25 0 PCRESOLE 40 04 Methylphenol C6H4CH30H C6H50H 900 0 NAOH 5 0 H2504 15 0 The solvent stream entering the bottom of the block is then named e g HEXANE use Setphase to set the stream to Organic Liquid Only parameters specified as Temperature 25 C Pressure 1 0 atm Flow 3400 mol hr C6H12 3400 The top and bottom exit streams are then named e g WASTE SOLVENT and CLEAN CAUSTIC Parameters On naming the column exit streams the column operating conditions are defined This is achieved via the Action Key and selecting the Parameters facility Pressure Profile The top and bottom column operating pressure are defined as 1 atm Column Estimates The column operating temperatures are as follows
471. unique flowsheet simulation tool provides ESP s unique component ESP Process The organization of ESP is shown in the schematic diagram ESP Process is software which defines a process comprised of one or more units and which actually builds and executes the process simulations including where required recycles ESP Process is divided into four working parts called Modes which are Chemistry Model Process Build Process Analysis Summary In Chemistry Model the user provides a simple description of the molecular species involved in the chemical system to be simulated From this description OLI automatically generates the detailed speciation e g ionic species in the aqueous solution the interphase and aqueous speciation equilibria reactions and the required physical and thermodynamic property information for the particular mix of chemicals involved If the system involves reaction kinetics sorption phenomena REDOX or bioreactions or if the feed streams are to be described based upon a laboratory water i e ionic species analysis the user can supply additional information beyond the statement of the molecular species involved Once a Chemistry Model is built it can be used for all simulation studies that use this chemistry In Process Build the user describes the process flowsheet to be simulated This is achieved by selecting individual unit operations from a series of icons for those currently supported by ESP By working wi
472. ur exit streams are named e g GAS EFFLUENT ORGANIC SOLIDS Parameters The exit stream concentration limits are specified after naming the outlet streams This is achieved via the Action Key and selecting the Parameters facility and the entrainment option For this example the concentration limits are as follows Parameter Suspended solids in liquid Entrained liquid in vapor Dissolved liquid in solid Dissolved vapor in liquid Dissolved aqueous in organic Dissolved organic in aqueous Concentration gms gms 0 002 0 002 0 03 0 0002 0 03 0 001 The Block Parameters specification is now complete The format of the process block display is OLI ESP User Guide Process Applications e 347 MIX1 Process MIX Model Define Separate Separate Process Analysis The process definition should be saved and the case executed using the Process Analysis mode of ESP Process Summary On completing the Process Analysis a copy of the results can be requested using the Summary mode The output on the next page summarizes the process for this example The streams for the Separate Block shown on an ionic basis Stream FEED FEED FEED FEED Phase Aqueous Solid Vapor Liquid Temperature C 50 50 50 50 OLI ESP User Guide Process Applications e 348 Pressure atm 1 pH 12 161 Total mol hr 99 818030 0891269
473. ure Vapor Fraction Total Molar Flowrate Total enthalpy Total Weight Flowrate Sample pH Scaling Tendency Report This report summarizes the scaling tendencies of solid species that could exist in the water sample analysis OLI ESP User Guide ToolKit e 238 Scaling tendencies are a measure of how close to saturation a solid species is in the sample at the specified conditions The higher the scaling tendency value the closer the solid species is to burning Scaling tendencies greater than 1 0 indicate that the formation of solids is likely to occur for those species at the system conditions The report lists the scaling tendencies from the highest to the lowest value Species equilibrium constants and temperature range limitations when available are also detailed in the report Guidelines 1 It is recommended that an initial WaterAnalyzer evaluation be performed using a scaling tendency only Chemistry Model Reference pg for further details 2 After this initial evaluation is completed the user should view the Scaling Tendency Report to determine the likelihood of any solid species existing in the sample If any species scaling tendencies are greater than 1 0 it is recommended that the Lab Entry Chemistry Model be updated to include these solids in the Model Definition Re Evaluation To perform a re evaluation the user should return to the Chemistry Model and include the solid species of interest The Model Solver files sh
474. ust also insure no two reaction relationships are defined with identically i e same species and phase first reactant species in the Model Definition This is due to the software recognizing individual reaction equations by its first reactant species stated Therefore every first reactant species listed in the Model Definition must be unique If such a problem occurs it may simply be resolved by rearranging the order in which the reactant species are stated for one of the reactions OLI ESP User Guide Chemistry Models e 217 Software Reserved Variables Variable Name PT PH IN AQ ION PPT nH20 H20 SOL SOLMAS LIQMAS LIQMAS2 LIQMOL V SOLMOL TOTO OLI ESP User Guide Value temperature pressure ionic strength pH inflows aqueous soln molalities precipitates and hydrates water in soln solid soln molalities vapor mole fractions 2nd liquid phase mole fractions solid medium mass for cation exchange medium based upon H Solid molecular weight total aqueous liquid mass total organic phase mass total aqueous liquid moles total vapor moles total solid moles total organic liquid moles Units Kelvins atmospheres gmoles kg H20 gmoles gmoles kg H20 gmoles gmoles gmoles kg solid medium grams grams gmoles gmoles gmoles gmoles Chemistry Models e 218 ENTHALPY ENTHAL ENTHAL2 ENTHAV ENTHAS ENTHAI DENLIQ DENLIQ2 DENMAS DENMA
475. vailable when defining feed streams to a process block Two options are available Flow Keeping the ratio of the components constant adjust the component flows to sum to the total flow of the stream Total Flow Given the compositions sum them and arrive at the total flow of the stream Inflows This facility allows the user to define additional inflow chemical species to those previously defined in the Chemistry Model being used for the process If this facility is used the species are automatically included in the Chemistry Model Inflow list However the user must return to the Chemistry Model OLI ESP User Guide Process Modeling e 326 section of ESP Process in order to recreate the Chemistry Model Definition and regenerate the Model Solver respectively prior to performing any process simulations This facility is only available when specifying inlet stream compositions to process units Flowsheet This facility allows the user to see a Process Flow Diagram PFD Display of a process Note The computer monitor you are using must support graphical output e g a VGA monitor Process Analysis On completing and saving the process block definition the user should use the Process Analysis mode of ESP Process to execute review and analyze the defined process Analysis Areas On accessing the Process Analysis mode the Analysis Areas available to the user are displayed These Analysis Areas include Display Stream Results Di
476. ve from the Process Block Display Screen and allows the deletion of any block Exit This option allows the user to exit from the respective stream or block display When using this option data is automatically saved Merge This option allows a stream or model to be brought into the current one Inflows from a merging stream which are not in the current model can be automatically added to the model New This option creates a new stream block process etc Open This option allows the user to open another stream block or process and bring it into the current one This is now the recommended way for bringing WaterAnalyzer ESP Streams stored in an SMP file into ESP Process or ESP Express Save This option transfers the user defined data for a stream process model or water sample to the appropriate disk file The data is stored with an extension depending on the type For examples process data is stored with the extension BIN Save as This option transfers the current user defined model or process to another disk file either new or existing As with Save the data is stored with an extension depending on type OLI ESP User Guide Process Modeling e 325 Units At any point in the use of ESP Process Build the user has the facility to change the units in which process data is being defined Initially the data is expressed in Sl units but the values can also be displayed in ENGLISH or METRIC equivalent units Alternat
477. ve stream The column exit vapor and liquid streams must be named in addition to various column parameters Column Parameters The column operating parameters are accessed using the Action Key and selecting the Parameters facility The column operating parameters are accessed using the Action Key and then by selecting the Parameters facility Nine options are available for the standard column Pressure Profile This option allows an accurate pressure profile to be specified This is done by specifying top and bottom stage pressures taking the reboiler and condenser into account If only one stage pressure is given a zero pressure drop through the column is assumed If no values are given the entire column is assumed to operate at atmospheric pressure Column Estimates This option allows stage operating temperatures vapor distillate and liquid reflux flow estimates to be specified The estimates for top and bottom stage temperature as well as the vapor distillate rate and liquid reflux flowrates must all be specified by the user The Esc Key is used to change displays Spec Controls This function is optional and allows the user to manipulate parameters e g heat exchanger duty to meet specifications in the column operation For example vapor and or liquid composition specifications stage operating temperature and vapor and or liquid stream flowrate specifications can all be achieved Exchanger Duties This option allows column and pump
478. verview oia ta cd dada almas AIR 146 ESP Chemistry Model ssa destas A A aU ke aetna 147 ModeliiName zie ai nn Ane cen iin cine ii AN 148 Process Chemistry RO a 148 Phase and Phenomena riot a 158 Chemistry Model Definitiva nae r anA REES 159 Solids DEletiOnice sn a a e a ade 162 Electrolyte Model ra EA A A E a eee eet a ad 163 OLI ESP User Guide Overview e 5 EQUINA Si A ia si 164 Chemical Kinetics ui A tna a 167 Reaction Kinetics OVenViewW i e fel See as 167 New Thermodynamic Framework cccccccccsssssssecececessssaeeececscseseseeaeeeeecssesseaaeeesesseeseaaeaeeeessessesaaes 167 Variable Names relating to Activities ccccccccccccsssssssssceceeeceseseseeeeecesseseaeeeeeeseesseseaaeeeeeesseseas aeri 168 Example type 1 kinetic reaction c ccccccccccsssssscecececeeseseeeecececeesesesaeeeeecsseeseaaaeeeeeessesaaaeaeeeesenseeeesens 169 Example type 2 kinetic reaction cc ccccccccccsssssssececececseseeceeeescssseseaaeeeeecscesseeaaeeeeeesseseaaeaeeeeseeseeeesens 170 Standard Rate Expressions mt A A A al 174 User Defined Rate Expressions viii diia 178 Extentiof REACtIOINS sli dic coimas A os Glad sadas eQesee ARA E PESE Na de dd again Ena ET 180 Reduction Oxidation Reactions cccccccnnononnnonccnnnnnannnnnnnncnnnanno nono nancnnonanno aa nana eras rasa nono rar ese aan aneen 181 Automatic Generation of Redox Equations ccconocccconccnononononannnnnnncnnnnnononnnnnnnnnannnnnnnnnnnnnnonnnnnnnnnnnnns 182 Manua
479. via the Action Key and selecting the Config facility The Add Stream option is then chosen and confirmed The additional feed stream can then be named e g AIR STREAM and its composition specified Use Set Phase to set the stream to Vapor Only The oxygen rich air properties are Temperature 85 F Pressure 14 7 psia Flow 1200 Ibmol hr CO2 2762 02 30 678 OLI ESP User Guide Process Applications e 416 N2 69 046 The format of the process block display is as follows Incinerator MIX1 Process MIX Model Define Incinerator gt PRODUCT GAS ASTE GAS Process Analysis The process definition is now complete The user should save this block and then execute the case using the Process Analysis mode of ESP Process Summary On completing the Process Analysis a copy of the results can be requested using the Summary mode The output at the end of this section summarizes the process results for this example The streams for this Incinerator Block shown on a molecular basis OLI ESP User Guide Process Applications e 417 STREAM WASTE GAS TO INCINERATOR FROM Temperature Pressure pH Total lmol hr F psia H20 C2H6 C3H8 C4H10 CH4 BENZENE Total lb hr Volume Enthalpy ft3 hr Vapor fraction SOLId fraction Btu hr Organic fraction Osmotic Pres Redox Pot E Con OLI ESP User Guide psia volts 1 ohm cm 1700 0 14 700 3120 0 1 5768E 05 2 4617E 06
480. volts 0 0 E Con cm2 ohm mol 15 080 E Con 1 ohm cm 0 0 Ionic Strength 1 5145E 04 E Con cm2 ohm mol 0 0 OLI ESP User Guide Process Applications e 425 Ionic Strength STREAM VAPOR TO FROM BIOREACTOR Temperature C Pressure atm pH Total mol hr H20 ACETACID CO2 ACET2 H2S04 H2S HCL N2 NH3 02 Total g hr Volume m3 hr Enthalpy cal hr Vapor fraction Solid fraction OLI ESP User Guide 0 0 Organic fraction Osmotic Pres atm Redox Pot volts E Con 1 ohm cm E Con cm2 ohm mol 20 000 Ionic Strength 1 0000 21 510 6 6772E 10 43707 2 5108E 20 7 1073E 04 2 0960E 16 765 86 9 4631E 04 133 46 22 155 1 3184E 06 1 0000 Process Applications e 426 STREAM INTERMEDIATE TO CLARIFIER FROM BIOREACTOR Temperature C Pressure atm pH Total mol hr H20 ACETACID CO2 COCL2 ACET2 H2S04 H2S N2 NH3 02 WASTE NH4ACET H3 PO4 BUGHINERT BUGHACTIV NH44H2C033 NH43P04 OLI ESP User Guide Total g hr Volume m3 hr Enthalpy cal hr 20 000 Vapor fraction 1 0000 Solid fraction 8 0929 Organic fraction 2 3072E 06 Osmotic Pres atm mol hr Redox Pot volts E Con 1 ohm cm 2 3071E 06 E Con cm2 ohm mol 1 1710E 04 Ionic Strength 76289 1 5677 12719 7 7960 4 1689E 02 24 144 8 6591 8 2613 27 080 5 7129E 04 1 6191E 07 25134 8 1568 13 557 1 5677 4 1574E 07 41 645 1 5782E 11 3 6444E 06 1 724 7E 04 6 5112 1 7739E 03 Process Applications
481. within the databank containing the specified wildcard To perform a wildcard search the user simply has to enter the software recognized identifier i e Na ACETATE etc for the species suffixed with symbol Note The keyword ION is not needed in a wildcard entry A list is displayed showing the species pair within the databank containing the wild card entry The user can then choose the pair of interest using the Arrow Keys and display the interaction coefficient data The species pair list for an entire databank can be obtained by entering the symbol when prompted for the species ionic identifiers OLI ESP User Guide Databook 91 Accessing the Data From the pair specified an index of interaction coefficients available to be viewed is displayed When using the Experimental Chapter a reference code for the coefficients is also displayed and is defined in the Literature Chapter of OLI Databook Reference on pg for further details In order to access the coefficient data the user highlights the type of coefficients to be viewed from the index using the Arrow Keys The Action Key is then used and the View facility chosen The subsequent menu allows the user to determine the literature reference from which the data is taken display the coefficient values their quality accuracy and the last modification date of the information Search By Code This facility is available for searching the Literature Chapter of OLI Databook T
482. xchanger N Duty Side Draw Liquid and Vapor Flows Pumparound N Flow and Temperature Block Parameters FeedForward parameters are available to control the following Block Stream Toggle This is the switch that selects whether a stream property value or a block output parameter value will be transferred Calc After Block The default calculation order of the FeedForward block is immediately following the block which has the specification stream or block as output When the specification stream is an inlet stream the FeedForward block is calculated first This option allows the user to select another calculation order for the FeedForward block Sensitivity This is an ESP Control Block which allows the user to vary selected block parameters in a process and report on selected monitored stream variables Data Requirement The Sensitivity Block definition is comprised of two parts defining one or more monitored stream variables and defining one or more sensitivity block parameters which will be changed parametrically to form the study These parts are defined independently of each other by selecting either New Monitored Stream Variable or New Sensitivity Parameter from the Sensitivity Block menu The number of monitored stream variables does not have to equal the number of sensitivity parameters A maximum of 20 monitored stream variables may be named and 10 sensitivity block parameters There is a limit of 5 Sensitivity Blocks p
483. y be tuned to more closely match field results by manipulating ANAF and ANOF Clarifier Unit This is a biotreatment process block which models a steady state clarifier in an activated sludge process Recycle and wastage stream flows may be specified 5 This process block may also be used in conjunction with a series of activated sludge bioreactors to in order to simulate a plug flow reactor The composition of the recycle stream and the wastage stream are the same Optional layouts of the clarifier are allowed When no wastage stream is specified all outlet solids are placed in the effluent A vapor stream may be named to simulate an open vessel Data Requirement A minimum of one feed stream must be named The product effluent must also be named and the optional vapor wastage and recycle streams are named if they are to be included in the block Additionally operating parameters for the block must be specified Unit Parameters The clarifier operating conditions are specified using the Action Key and selecting the Parameters facility The parameters include Flows The volumetric flowrates of the recycle stream and the wastage streams are required if the streams are named in the block Total Suspended Solids Solids may be included in the effluent stream by specifying a TSS for the effluent OLI ESP User Guide Process Modeling e 308 Flux Curve Flux curve data Sludge concentration vs flux can now be entered from 3 to
484. y the user its composition can be reconciled for electroneutrality and to a specified pH value The sample can also be used in simple single point equilibrium calculations via ScratchPad Finally an equivalent OLI Stream suitable for inclusion in all ESP Process Blocks and in CSP Corrosion can be created Electroneutrality Reconciliation Electroneutrality is achieved when the total positive charge of the sample equals the total negative charge A sample must be reconciled for electroneutrality before any other calculations can be OLI ESP User Guide ToolKit e 235 performed on it This is achieved by the addition of appropriately charged ions to the sample until electroneutrality is obtained Method To perform an electroneutrality reconciliation the user should re access the sample composition data previously specified i e cations anions dissolved gases or organic neutrals use the Action Key and select the Reconcile facility A menu is displayed showing the reconciliation methods The sample composition can be reconciled either by Dominant lon Proration User Choice or Na Cl methods Once the sample is electrically neutral an isothermal equilibrium calculation is done on the sample A description of the methods for reconciling electroneutrality follows Dominant lon Method This method first predicts the overall charge of the sample specified by converting the concentrations to milliequivalents kg H2O The procedure then

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