Home

User's Manual for the USNT Module of the NUFT Code

1. outtimes lt t0 gt lt t1 gt flux field file ext lt out ext gt format lt options gt index crange lt i0 gt lt j0 gt lt k0 gt lt il gt lt j gt lt k1 gt lt i0 gt lt j0 gt lt k0 gt lt il gt lt jl gt lt kI gt variables lt con var0 gt lt con vari gt outtimes lt t0 gt lt ti gt history file ext lt out ext gt variable lt el var gt element lt element name gt flux history file ext lt out ext gt variable lt con var gt index con lt i0 gt lt j0 gt lt k0 gt lt il gt lt jl gt lt k1 gt srcflux comp lt comp gt file ext lt out ext gt outtimes lt i0 gt lt t1 gt cumulative optional bcflux comp lt comp gt file ext lt out ext gt outtimes lt i0 gt lt t1 gt cumulative optional forcetimes outtimes lt i0 gt lt t1 gt DRAFT USNT NUFT User s Manual March 20 1996 50 6 INPUT DATA DOCUMENTATION output restart file ext lt out ext gt outtimes lt t0 gt lt ti gt extool file ext lt out ert gt index range lt 10 gt lt il gt lt j0 gt lt j1 gt lt k0 gt lt k1 gt variables lt var0 gt lt varl gt outtimes lt t0 gt lt t1 gt specifies what variables will be dumped to files and the output format Any of the above output options field flux field etc are optional or can be present any number of tim
2. component Only the last NC NPNZ concentrations in the order of the components occuring in init eqt are used by the model The other concentrations should be set to a negative number In this way the model can check to see if the concentration is really needed in that if it is needed and it is negative it will let the user know by giving a fatal error message in the main output file If a concentration is non negative but is not necessary a warning message is flashed to output DRAFT USNT NUFT User s Manual March 20 1996 24 6 INPUT DATA DOCUMENTATION state lt method gt lt data gt DRAFT If a saturation is initialized to a value greater than the maximum liquid saturation as set in rocktab then it is reset by the model to that value If the saturation is set to a value less than zero it is reset to zero word chooses the format by which the initial conditions will be set See below for valid formats Valid data formats are by key lt elem range gt lt value gt initialize elements that are within the element range lt elem range gt pattern string elements whose names match this pattern will be set to the specified value lt value gt real elements in the specified range will have this value for the spec ified primary variable Example C by key el 0 1 sets the initial value of the variable C to 0 1 for all elements whose names begin with the characters el by set lt vector gt
3. At this time the only pre defined material type is NULL which completely removes the respective element or elements from the model An equivalent method of removing elements is the null blocks option describedin the NUFT Reference Manual Material types that are of the following form denote specific auxillary elements used for boundary conditions BC 1 xxx element for b c of first type BC 2 xxx element for b c of second type BC 3 xxx element for b c of third type An element for first and third type boundary conditions will have zero flow connection from the element centroid to the boundary of any neighboring non auxillary elements An element for a second type boundary condition will have flow connection set to unity so that the reciprocal of the per meability or hydraulic conductivity will be the resistance and the volume of the element is set to the average volume of neighboring non auxillary elements lt ill gt lt il gt lt j0 gt lt jl gt lt k0 gt lt ki gt integers DRAFT specifies a range of elements using the 7 7 indices of the element in the direction of the x y z directions Used to specify the range of elements for setting element name prefixes lt el name prefir gt and the material types lt mat type gt A specification record of the form lt el name prefir gt lt mat type gt lt i0 gt lt tl gt lt j0 gt lt jl gt lt k0 gt lt ki gt will overwrite the effect of any previous records see example
4. User s Manual for the USNT Module of the NUFT Code Version 1 0 NP phase NC Component Thermal John J Nitao Earth Sciences Department Lawrence Livermore National Laboratory date March 20 1996 time 12 00 AM file usnt tex CONTENTS Contents 1 Introduction 2 2 2 2 2 2 How to Install the Model 4 3 How to Run the Model 6 4 Input Data Syntax 7 5 Input Format 2 aaa e 13 6 Input Data Documentation 14 init eqts Specify component and phase names 14 title output prefix Title and output file prefix 16 time tstop dt dtmax stepmax Time step control 17 tolerdt reltolerdt Time step control 18 tolerconv reltolerconv Newton Raphson convergence tolerances 20 genmsh Generate mesh 21 state Specify initial conditions 2 24 rocktab Material properties 28 compprop Component specific properties 34 phaseprop Phase specific properties 38 generic Generic properties 40 restart Read and write restart information 41 srctab Source terms 43 bctab
5. V lt phase gt q lt phase gt q lt comp gt q lt comp gt lt phase gt qd lt comp gt qd lt comp gt lt phase gt qa lt comp gt qa lt comp gt lt phase gt qrad qcond Q lt phase gt Q lt comp gt Q lt comp gt lt phase gt Qd lt comp gt Qd lt comp gt lt phase gt Qa lt comp gt total advective mass flux of component kg s Qa lt comp gt lt phase gt Qrad Qcond DRAFT pore velocity m s in lt phase gt specific mass flux of phase kg s m specific mass flux of component kg s m in all phases if lt comp gt is energy then output specific energy flux W m in all phases including solid phase specific mass flux of component kg s m in lt phase gt if lt comp gt is energy then output specific energy flux W m in lt phase gt specific diffusive mass flux of component kg s m in all phases if lt comp gt is energy then output specif diffusive energy flux W m in all phases including solid specific diffusive mass flux of component kg s m in lt phase gt if lt comp gt is energy then output specific diffusive energy flux W m in lt phase gt specific advective mass flux of component kg s m in all phases if lt comp gt is energy then output specific diffusive energy flux W m all phases includi specific advective mass flux of component kg s m in lt phase gt if lt comp gt is energy
6. then output specific diffusive energy flux W m in lt phase gt inclu specific radiative thermal flux W m specific conducitive thermal flux W m total mass flux of phase kg s total mass flux of component kg s in all phases if lt comp gt is energy then output total in all phases including solid total mass flux of component kg s in lt phase gt if lt comp gt is energy then output total energy flux V total diffusive mass flux of component kg s in all phases if lt comp gt is energy then output total diffusive energy flux W in all including solid total diffusive mass flux of component kg s in lt phas if lt comp gt is energy then output total diffusive eners in lt phase gt in all phases if lt comp gt is energy then output total diffusive energy flux W in all phases including solid total advective mass flux of component kg s in lt phase gt if lt comp gt is energy then output total diffusive energy flux W in lt phase gt total radiative thermal flux W total conducitive thermal flux W USNT NUFT User s Manual March 20 1996 49 6 INPUT DATA DOCUMENTATION output output field file ext lt out ext gt format lt options gt index range lt iJ gt lt il gt lt j0 gt lt jl gt lt k0 gt lt kI gt lt i0 gt lt il gt lt j0 gt lt jl gt lt k0 gt lt kI gt variables lt el var0 gt lt el vari gt
7. 1 NC components are Ji Da Pasau Lv PpoSa wyVat Jj I Nabasa w 1 where Fickian laws for dispersive and diffusive fluxes are given by Tie D Vo 2 F9 DY Vu 3 and Darcy s law gives ka Sa Sa Va i Ypa t Pag V2 4 The retention pressure capillary pressure relationships are given by Pa Pg Peal Ss a g 5 The various variables are defined as we mass fraction of y component in phase a Sa liquid saturation of a phase porosity Pa mass phase density we mass fraction AY decay constant In 2 half life Va liquid phase velocity J hydrodynamic dispersive flux J 7 molecular diffusive flux Dra dispersion tensor DY diffusion coefficient ka permeability function Ha liquid phase viscosity Pa phase pressure Pea retention pressure function The hydrodynamic dispersion flux J is not currently implemented in the model In ad dition to the balance equations we have the constraints oes 6 So Sq 1 7 The model assumes local thermodynamic equilibrium and partitioning of components between phases are expressed in terms of partitioning coefficients n KY anh 8 where Kg is a function of pressure and temperature The variables n and n3 are the mole fractions of the y component in the and 8 phases They are related to the mass fractions by ny wi M7 S u M gt 9 DRAFT USNT NUFT User s Manual March 20 1996 68 APPENDIX
8. Boundary conditions 0 aaa a 46 output Output options aaau aaa e 48 vapor pressure lowering Vapor pressure lowering option 54 6 1 Notes Table Time Values 55 7 References 2 2 a 56 A Sample Problem No 1 Isothermal 57 B Sample Problem No 2 Thermal 62 C The Mathematical Model 68 DRAFT USNT NUFT User s Manual March 20 1996 1 1 INTRODUCTION 1 Introduction This manual describes the USNT module of NUFT which is a model solving the flow and trans port equations under non isothermal conditions of an N phase system with arbitrary number of components The balance equations that are solved are given in Appendix C Local thermo dynamic equilibrium is assumed between chemical species using partitioning coefficients Vapor pressure lowering of components is available as an option NUFT Nonisothermal Unsaturated Saturated Flow and Transport model is a suite of multi phase multicomponent models for numerical solution of non isothermal flow and transport in porous media with application to subsurface contaminant transport problems These distinct models are imbedded in a single code in order to utilize a common set of utility routines and input file format Currently the code runs on the Unix and DOS operating systems Versions have been success fully compiled and
9. below In this way one can specify non rectangular regions to have the same element prefix or material type The z j k indices are consistent with the dx dy and dz parameters That is USNT NUFT User s Manual March 20 1996 22 6 INPUT DATA DOCUMENTATION genmsh the dx parameter specifies the x dimension of the elements for i 1 2 in that order Similarly dy specifies the y dimensions of the elements for j 1 2 and dz specifies the z dimensions for k 1 2 Example e silt 2 4 3 10 1 8 This example specifies that the elements in the index range i 2 to 4 j 3 to 10 and k 1 to 8 will have element names e1 e2 and will be of material type silt Example consider a mesh with 4 elements in the direction 3 elements in the j direction and 5 elements in the amp direction mat s silt 14 13 15 3 first set all elements 33 to silt c clay 14 13 2 2 make layer k 2 into clay w well 22 33 22 make i 2 j 2 k 2 into 3 well element aquif silt 1 4 13 5 5 call lowest layer by different prefix The symbols nx ny and nz can be used anywhere in place of a number where an index is required The model interprets these to mean the number of subdivisions in the x y and z directions respectively anisotropic this parameter is optional The older form of the parameter isot dir can also be used instead Affects the choice of the permeability or hydraulic conduct
10. by xtable by xtable initialize all components of the vector holding the Ordering of vector is relative to internal ordering done by code Used for transfering values from an output from a previous run lt vector gt lt n gt lt v0 gt lt vl gt where lt n gt is no of elements the lt n gt field is optional and lt v0 gt lt vi gt are of type real and are the initial val ues Here and Jare actual characters and do not represent delimiters of optional parameters Example S1 by set 3 3 4 1 Sets the variable S1 to the values 3 4 1 for element num bers 1 2 and 3 respectively lt table gt or range lt elem range gt lt table gt sets initial condition by interpolating from a table of values specified at given values of the z coordinate lt elem range gt is an optional range of elements whose state variable will be set Default is all elements lt table gt is a table of values with respect to the appropriate x y or z coordinate The table is of the form lt 20 gt lt val0 gt lt ai gt lt vall gt or lt r0 gt lt val0 gt lt x1 gt lt vall gt where lt x0 gt lt ai gt are the values of the coordinate and lt valf gt lt vali gt are the values of the pri mary variable that is being initialized Values are calculated USNT NUFT User s Manual March 20 1996 25 6 INPUT DATA DOCUMENTATION state using linear interpolation based on the coo
11. lt enthalpy table gt lt comp gt phaseflux The parameters in compflux specifies a component mass flux kg s into an element or range of elements through a table of source fluxes at specified points in time Linear interpolation is used for time intervals between the table values Positive flux is flux into an element negative flux is out of an element There may be several compflux sets The phaseflux parameters specifies a phase mass flux kg s into an element or a range of elements through a table of source fluxes at specified points in time Linear interpolation is used for time intervals between the table values Positive flux is flux into an element negative flux is out of an element There may be several phaseflux sets The user must specify the component concentrations withing the phase stream An alternate option is to DRAFT USNT NUFT User s Manual March 20 1996 43 6 INPUT DATA DOCUMENTATION srctab use the internally model computed concentrations of each element Either setcomp internal or setcomp options are used but not both Important One should use output forcetimes see NUFT User Manual to force the model to hit specified times to prevent the model from skipping past at times when the flux table changes abruptly lt comp gt name Name of component includes energy component lt compfluz name gt name Name of the component flux set Used when referring to this set
12. 0 05 liquid krlVanGen m 0 6 Sr 0 4 tort liquid Millington Sr 0 4 gas Millington Sr 0 05 moderate permeability material MOD porosity 0 3 Kd contam 0 0 conservative tracer air 0 0 water 0 0 KdFactor water 1 0 air 1 0 contam 1 0 Cp 840 solid density 2580 tcond tcondSqrt solid 1 74 liquid 2 34 gas 1 74 Kx 1 53e 13 Ky 0 Kz 0 pc liquid pcVanGen m 0 3 alpha 1 0e 4 Sj 0 41 USNT NUFT User s Manual March 20 1996 63 APPENDIX B SAMPLE PROBLEM NO 2 Sr 0 4 kr gas krgVanGen m 0 3 Sr 0 05 liquid krlVanGen m 0 3 Sr 0 4 tort liquid Millington Sr 0 4 gas Millington Sr 0 05 clayey material LO porosity 0 3 Kd contam 0 0 conservative tracer air 0 0 water 0 0 KdFactor water 1 0 air 1 0 contam 1 0 Cp 840 solid density 2580 tcond tcondSqrt solid 1 74 liquid 2 34 gas 1 74 Kx 1 5e 14 Ky 0 Kz 0 pe liquid pcVanGen m 0 2 alpha 5 1e 5 Sj 0 41 Sr 0 4 kr gas krgVanGen m 0 2 Sr 0 05 liquid krlVanGen m 0 2 Sr 0 4 tort liquid Millington Sr 0 4 gas Millington Sr 0 05 pseudo soil type for source element above surface SRC porosity 0 99 Kd contam 0 0 conservative tracer air 0 0 water 0 0 KdFactor water 1 0 air 1 0 contam 1 0 Cp 840 solid density 2580 tcond tcondSqrt solid 1 74 liquid 2 34 gas 1 74 Kx 1 e 9 Ky 0 Kz 0 pe liquid 0 0 z
13. 39m 70m 102m 222m 287m 342m 23h outputs aqueous phase concentration of contaminant 33 into file usntsami Con field format list range variables C contam liquid file ext Con outtimes O 39m 70m 102m 222m 287m 342m 23h outputs all pressure into file usntsam1 P field format list range variables P file ext P outtimes O 39m 70m 102m 222m 287m 342m 23h DRAFT USNT NUFT User s Manual March 20 1996 57 APPENDIX A SAMPLE PROBLEM NO 1 output liquid phase flux from source into file usntsami inf bcflux comp water name src file ext inf outtimes force model to hit specific times when source is shut off forcetimes outtimes 200m 201m 3 end output set material properties rocktab sandy material HI porosity 0 25 Kd contam 0 0 conservative tracer air 0 0 water 0 0 Kx 1 53e 12 Ky 0 Kz 0 pe liquid pcVanGen m 0 6 alpha 5 1e 4 Sj 0 41 Sr 0 4 kr gas krgVanGen m 0 6 Sr 0 05 liquid krlVanGen m 0 6 Sr 0 4 tort liquid Millington Sr 0 4 gas Millington Sr 0 05 moderate permeability material MOD porosity 0 3 Kd contam 0 0 conservative tracer air 0 0 water 0 0 Kx 1 53e 13 Ky 0 Kz 0 pc liquid pcVanGen m 0 3 alpha 1 0e 4 Sj 0 41 Sr 0 4 kr gas krgVanGen m 0 3 Sr 0 05 liquid krlVanGen m 0 3 Sr 0 4 tort liquid Millington Sr 0 4 gas Millington Sr
14. C THE MATHEMATICAL MODEL The balance equation for energy is D Sonus 0p Tep SO SIV 6h pa Sa w Va IL IN VKaVT 10 7 a where temperature Cp specific heat of solid Ps solid density Ua specific internal energy hy partial specific enthalpy Ky thermal conductivity Mixing laws are used to compute phase quantities from component quantities Currently avail able ones are as follows 1 w me gt 7 11 a y a ha S olh 12 y Currently phase viscosities correlation are available for pure water in the liquid phase and water air mixture for the gas phase Constant phase viscosity values may also be used Future plans include various mixing laws and viscosity correlations The balance equations are discretized in space using the integrated finite difference method and discretized in time using the fully implicity backward Euler method The resulting nonlinear system of NC 1 equations are solved at each time step using the Newton Raphson method see NUFT Reference Manual DRAFT USNT NUFT User s Manual March 20 1996 69
15. apply a factor to phase fluxes see NUFT Reference Manual Keeps the primary variables for these elements as set in state fixed in time USNT NUFT User s Manual March 20 1996 47 6 INPUT DATA DOCUMENTATION output Output options Valid element output variables for the usnt module are P S lt phase gt C lt comp gt lt phase gt X lt comp gt lt phase gt T Vmag lt phase gt Vel lt phase gt valid only for by contour option porosity vis lt phase gt Pc lt phase gt kr lt phase gt Kx Ky Kz logiOKx logiOKy logi0Kz porosity Psat RH Valid connection output variables are gas phase pressure Pa saturation of lt phase gt mole fraction of lt comp gt in lt phase gt mass fraction of lt comp gt in lt phase gt temperature C magnitude of pore velocity of a phase m s x y z components of the pore velocity m s porosity viscosity of a phase Nt s m capillary pressure of a phase Pa relative permeability of a phase permeabilities m s see genmsh for definitions logarithm base 10 of permeabilities log10 m s see genmsh for de porosity saturation pressure valid only for nonisothermal option with water as one of the components relative humidity w r t an open system valid only for nonisothermal option with water as one of the components DRAFT USNT NUFT User s Manual March 20 1996 48 6 INPUT DATA DOCUMENTATION output
16. e 6 Ky 0 0 Kz 0 0 rocktab This example shows how a data unit which sets the variable rocktab to a list of data units Comment Character Semi colons in the input file serve as comment characters That is all characters on a given line after a semicolon are ignored by the program Using comments is a good way for the user to annotate his input file Using two semicolons instead of a single one is a good way to make sure that comments standout Example porosity 0 2 this is how we set the value of porosity to 0 2 Units All quantities are in MKS units i e meters kilogram seconds Thus hydraulic conductivities are in meters second and head is in meters see Table 4 Unitless quantities such as saturation porosity and concentrations are always fractional i e between 0 to 1 inclusive not percentages Legal Data Types We now describe the following valid data types DRAFT USNT NUFT User s Manual March 20 1996 8 4 INPUT DATA SYNTAX Table 1 Table of Units used in Input to Models length mass timet temperature area volume mass density molar density permeability hydraulic conductivity flow velocity force pressure head energy specific energy mass flux molar flux volumetric flux energy flux thermal conductivity dynamic viscosity molecular diffusivity meters m kilograms kg seconds s centigrade C m2 m3 kg m mole m3 m2 m s m s Newton Nt kg m
17. lt elem range gt _ tables lt variable gt lt var table gt lt variable gt lt var table gt following is optional factor lt comp gt lt factor table gt lt comp gt lt factor table gt lt bc name gt basephase lt phase gt range lt elem range gt lt elem range gt _ clamped following is optional factor lt comp gt lt factor table gt lt comp gt lt factor table gt lt bc name gt Specifies boundary conditions Boundary conditions are implemented by specifying values of the primary variables on special elements as functions of time Specification of primary variables at the boundary elements is the same as when specify DRAFT USNT NUFT User s Manual March 20 1996 46 6 INPUT DATA DOCUMENTATION bctab ing initial conditions as in state Thus one uses negative concentrations as place holders for unneeded concentrations however unlike state no warning messages are printed if a concentration is set i e non negative but is not necessary Important One should use output forcetimes see NUFT User Manual to force the model to hit specified times to prevent the model from skipping past at times when the variable or factor table changes abruptly lt elem range gt string pattern lt variable gt lt var table gt lt comp gt Those elements which matches any of the pattern strings will be elements which will be used to specify the bo
18. pcVanGen m lt m gt alpha lt alpha gt Sj lt Sj gt Sa lt Sa gt Sr lt Sr gt Smax lt Smar gt Van Genuchten formulation lt m gt Parameter unitless lt alpha gt Parameter 1 Pa lt 57 gt Optional Transition saturation below which a linear curve is used The default is Sj Sr 0 05 Smax Sr lt Sa gt optional A linear function will be used for liquid sat uration greater than lt Sa gt and less than or equal to the maximum saturation to avoid the infinite slope at maximum saturation Default is 0 999 times the max imum saturation lt Sr gt Residual saturation lt Smar gt USNT NUFT User s Manual March 20 1996 30 6 INPUT DATA DOCUMENTATION rocktab Optional maximum saturation Default is unity lt kr parameters gt list of data units Name of the liquid relative permeability function vs saturation function and its associated parameters Valid options are lt real gt Constant value Usually between zero and one inclusive A zero value can be used to shut off advective flow of the phase exiting an element since the model uses upstream weighting of the mobility factor k p as the default krlVanGen m lt m gt Sa lt Sa gt krgVanGen m lt m gt Sa lt Sa gt krfVanGen m lt m gt Sa lt Sa gt Van Genuchten formulation for aqueous gas and free hy drocarbon phase respectively lt m gt Parameter unitless lt Sa gt optional If Sa lt Sa
19. properties phaseprop lt phase gt rhoP lt rhoP parameters gt viscosity lt viscosity parameters gt enthP lt enthP parameters gt only needed for thermal models lt phase gt set phase dependent properties lt phase gt word Name of phase lt rhoP parameters gt Phase mass density rhoPLinearMix rhoPZFacStm rhoPIdealGas rhoPLiqWat Calculate phase density based on linear volumetric mixing rule where w and p are the mass fractions and the partial mass density of the y component respectively Phase density for the gas phase based on ideal gas law If there is a component callde water a Z factor is used to correct for the water vapor density from steam tables Phase density for the gas phase based on ideal gas law DRAFT USNT NUFT User s Manual March 20 1996 38 6 INPUT DATA DOCUMENTATION phaseprop Density of pure liquid water phase Can be used as an ap proximation for a dilute aqueous phase lt viscosity parameters gt Parameters for dynamic viscosity lt real gt Constant value Nt s m visLiqWat Viscosity of liquid water as function of pressure and temper ature visGasAirWat Viscosity of gas phase with air water vapor mixture as func tion of pressure and temperature lt enthP parameters gt Specific enthalpy of the phase lt real gt constant value J kg enthPLinearMix Use linear mixing of the component partial enthalpies D
20. string is a special type of a string with the two unix shell type wild characters and so that a pattern string can represent an entire class of strings that matches the string pattern The character in a pattern matches any sequence of characters Hence the pattern matches all strings The character in a pattern matches any single character Hence the patter matches all strings with exactly one character Other Examples 1 The pattern ex matches all strings that begin with the characters ex 2 The pattern ex b2 z matches all strings that begin with ex followed by any number including zero of strings which are then followed by the string b2 and which end with the string z 3 The pattern r2 xay matches all strings that begin with r2 followed by a single character and then followed by the characters xay Include statement The include statement is of the form include lt file name gt DRAFT USNT NUFT User s Manual March 20 1996 10 4 INPUT DATA SYNTAX It is used to place the contents of the file with the name lt file name gt into the input file The file must le in the working directory under which NUFT is being run It can only be used to replace a complete list i e must be either a collection of data which is delimited by a closed sets of parentheses or a single data item such as a number or string For example suppose the file datal inc contains field format
21. within output options lt elem range gt pattern string Source flux will be applied to those elements which matches any of the pattern strings See NUFT User Manual for explanation of pattern strings lt comp flur table gt list of reals Table of component mass fluxes of the form lt t0 gt lt q0 gt lt ti gt lt qi gt where the time values are given by lt t0 gt lt ti gt which are of data type t real and the mass flux at these times are lt q0 gt lt q1 gt which are of data type real and are in units of kg sec Linear interpolation is used for values between the time values The last time must be greater than the end time of the run lt phase gt name Name of the phase lt phaseflur name gt name Name of the phase flux set Used when refering to this set within output options lt phase flux table gt list of reals Table of mass fluxes of the phase that are of the form lt t0 gt lt q0 gt lt ti gt lt qi gt where the time values are given by lt t0 gt lt ti gt which are of data type t real and the mass flux at these times are lt q0 gt lt q1 gt which are of data type real and are in units of kg sec Linear interpolation is used for values between the time values The last time must be greater than the end time of the run lt conc table gt list of reals DRAFT USNT NUFT User s Manual March 20 1996 44 6 INPUT DATA DOCUMENTATION srctab Table of mole
22. 0 05 clayey material LO porosity 0 3 Kd contam 0 0 conservative tracer air 0 0 water 0 0 Kx 1 5e 14 Ky 0 Kz 0 pe liquid pcVanGen m 0 2 alpha 5 1e 5 Sj 0 41 Sr 0 4 kr gas krgVanGen m 0 2 Sr 0 05 liquid krlVanGen m 0 2 Sr 0 4 tort liquid Millington Sr 0 4 gas Millington Sr 0 05 pseudo soil type for source element above surface SRC porosity 0 99 Kd contam 0 0 conservative tracer DRAFT USNT NUFT User s Manual March 20 1996 58 APPENDIX A SAMPLE PROBLEM NO 1 air 0 0 water 0 0 Kx 1 e 9 Ky 0 Kz 0 pe liquid 0 0 zero cap pressure kr gas 0 0 liquid 1 0 gas rel perm set to zero liquid rel perm set to unity tort liquid 0 0 gas 0 0 turn off all diffusive fluxes pseudo soil type for inactive elements no perm above surface INACT porosity 0 99 Kd contam 0 0 conservative tracer air 0 0 water 0 0 Kx 0 Ky 0 Kz 0 pc liquid 0 0 kr gas 0 0 liquid 0 0 tort liquid 0 0 gas 0 0 end rocktab phase properties phaseprop liquid rhoP rhoPLiqWat viscosity visLiqWat gas rhoP rhoPZFacStm viscosity visGasAirWat end phaseprop component properties compprop water intrinsic MoleWt 18 gas Keq KeqWatVapor freeDiffusivity 1 e 4 liquid freeDiffusivity 1 e 9 Keq 1 0 rhoC rhoCLiqWat air intrinsic M
23. 1996 60 APPENDIX A SAMPLE PROBLEM NO 1 P by ke end state 33 generate me genmsh y sh coord cylind note that increasing z coordinate will be downward down 0 O 1 1 e5 note that bctab will overwrite these values by any set there set subdivisions in radial r direction dx 05 ooo 0 0000 O1 01 O1 01 amp NB 33 set angl dy 360 e 05 radius source 0 15 0 35 0 75 1 25 HHHHO note nr 8 subdivision 33 set subdivisions in z direction LE set first row of elements which are inactive except for i 1 for surface flux sandy material layer sandy material layer clay material layer sandy material layer water table k 7 set material type and element name dz 0 01 1 0 1 0 1 0 1 0 1 0 0 0 mat S I H M H L H W end genms end of input DRAFT SR INACT HI MO HI LO HI HI h C D 1 3 1 3 2 3 3 3 4 3 5 3 6 3 7 3 BRE RPRPeE NE CO O0 O0 O0 OO OO BR ER RH h BR ER RH h NOoPWNR RK moderate material layer prefix source element inactive elements sandy layer moderate perm sandy clay sandy water table elements USNT NUFT User s Manual March 20 1996 61 APPENDIX B SAMPLE PROBLEM NO 2 B Sample Problem No 2 Thermal Description Same problem as Prob
24. 96 21 6 INPUT DATA DOCUMENTATION genmsh are the subdivisions of the mesh in the direction of the first coordinate x For a rectangular mesh the subdivisions are in the increasing y direc tion For a cylindrical mesh these parameters set the subdivisions in the increasing direction Angular units are in degrees The cylindrical mesh wraps completely around the direction only for the case of a single angular subdivision whose value is equal to dy 1 360 lt dz l gt lt dz 2 gt reals are the subdivisions of the mesh in the increasing z direction for either a rectangular or cylindrical mesh system lt el name prefix gt word lt mat type gt prefix of element name Each element in the specified t j k index range will a name comprised of this prefix and a number associated with it as the suffix see the explanation of index ranges below for examples This prefix can be used to specify a range of elements in the state output and other input parameters The element names will be of the form lt el name prefit gt lt i gt lt j gt lt k gt where lt i gt lt j gt lt k gt denote the i j and k indices word material type Each element in the specified j k range will have this ma terial type see the explanation of index ranges below for examples Each material type must have a corresponding entry in the material type table in rocktab An exception are material types that are pre defined in the model
25. D 113521 1993 Nitao J J Reference manual for the NUFT flow and transport code Lawrence Livermore National Laboratory Report UCRL ID 113520 1995 DRAFT USNT NUFT User s Manual March 20 1996 56 APPENDIX A SAMPLE PROBLEM NO 1 A Sample Problem No 1 Isothermal Description Two dimensional isothermal infiltration problem in a cylindrically symmetric system with point constant head source of water Three soil types The source is turned off after 200 minutes A conservative tracer is introduced along with the water Input file file usnsami in 33 sample problem usnt name of flow model modelname flow title usnt sample 1 run title tstop 23 1h stopping time is 23 1 hours stepmax 1000 maximum no of time steps time 0 0 initial time dtmax 1 e30 maximum time step dt 1m initial time step is 1 minute init eqts components water air contam phases liquid gas primary phase gas wetting phase liquid isothermal input mass fraction off use mole fraction C instead of mass fraction 3355 uncomment following lines for preconditioned conjugate gradient 333 method 33 linear solver pcg 33 pcg parameters precond d4 north 15 toler 1 e 5 33 itermax 100 33 ilu degree 1 set output formats output outputs all liquid saturation into file usnsami Sl field format list range variables S liquid file ext S1 outtimes O
26. INPUT DATA SYNTAX This section describes the syntax of the input data The input data file format is in free format i e it does not matter what column the data is in nor does it matter if the data is continued past the current line or lines Input consists of lists of data blocks or data units Each data unit starts with a left parenthesis and ends with a right parenthesis A data unit is of the following general form lt name gt lt data gt lt data gt where lt name gt refers to the input variable that is being set or specified lt data gt are items which are real numbers integer numbers time real numbers strings pattern strings words or other data units or list s of data items The different data types are defined later in this section An alternate form for a data unit is lt name gt lt data gt lt data gt lt name gt An advantage of this form is that the model can more reliably tell the user the exact location of any unmatching parentheses Example porosity 0 2 file name input data par 0 1 0 3 0 6 This example sets three different variables It sets the variable porosity to the numeric value 0 2 the variable file name to the string input data and the variable par to a list of three numeric values 0 1 0 3 0 6 Example rocktab silt porosity 0 3 Kx 1 e 4 Ky 1 e 4 Kz 1 e 4 sand porosity 0 2 Kx 1 e 2 Ky 0 0 Kz 0 0 clay porosity 0 4 Kx 1
27. J kg K lt Tref gt Reference temperature degrees C lt Hv gt Reference enthalpy J kg enthCConstCp Cp lt Cp gt Tref lt Tref gt b lt b gt Te lt Tc gt Calculate from formula H Cp T Tref a T T lt a gt Parameter lt b gt Parameter lt Tc gt Critical temperature degrees C enthCLiqWat Partial enthalpy of water component in pure aqueous phase J kg calculated from steam tables Can be used as an approximation for dilute solutions enthCWatVap Partial enthalpy of water in pure water vapor phase J kg Can be used as an approximation for water vapor in ideal gas mixtures lt rhoC parameters gt Parameters specifying the component partial mass density Valid options are rhoCConstComp pO lt p0 gt rho0 lt rho gt compress lt compress gt DRAFT USNT NUFT User s Manual March 20 1996 36 6 INPUT DATA DOCUMENTATION compprop DRAFT rhoCLiqWat Formula based on constant compressiblity p poexple p po Used for components in liquid phases lt p0 gt Reference pressure po Pa lt rhoQ gt Reference density po kg m lt compress gt Compressibility 1 Pa Partial mass density of water for a pure liquid water phase calculated from steam tables kg m Can be used as an approximation for water component in a dilute aqueous phase USNT NUFT User s Manual March 20 1996 37 6 INPUT DATA DOCUMENTATION phaseprop Phase specific
28. RAFT USNT NUFT User s Manual March 20 1996 39 6 INPUT DATA DOCUMENTATION generic Generic properties used only for isothermal models generic T lt T gt lt T gt real Initial temperature in centigrade Ignored by thermal models Initial tem perature for thermal models are set by state DRAFT USNT NUFT User s Manual March 20 1996 40 6 INPUT DATA DOCUMENTATION restart Read and write restart information read restart file lt file name gt time lt restart time gt optional lt file name gt string name of the restart file created by the option output restart lt restart time gt real Time used to search in the restart file the first restart record with time lt restart time gt will be read in The initial time of the simulation run is set by time and overwrites the time read in through the restart file If time is not present the initial of the run is set to the time read in Overwriting Restart Data overwrite restart The overwrite restart statement is used to overwrite restart information read in from the read restart statement for selected elements or variables The overwrite restart options are identical to those for the state statement Restart Backup The model will periodically write out restart records so that the model can be restart in case of system failure The model alternately writes out to two restart files named lt prefir gt re0 and lt pref
29. ame gt word Name of the material Can be any name lt porosity gt real The fractional porosity of the material Needs to be a number greater than zero otherwise the system will of equations solved by the model becomes mathematically singular lt Kd gt real Dimensionless solid sorption coefficient of the component defined as the quantity ppka where pg is bulk dry density g ml ka is the standard solid sorption coefficient ml g and is porosity Given a soil sample ka ws Ca where ws is wg of component sorbed on the solid divided by the mass of the solid in the sample in units of grams and C4 is pg of component dissolved in the wetting phase a divided by the volume of the phase in ml If pg is given in units of g ml then pgka Cs Ca where Cs is ug of sorbed component divided by the bulk volume of the sample in ml It is well known that R 1 pgka 6 where R is the retardation factor for flow when the porous medium is saturated by the wetting fluid Thus pBka R 1 lt tort parameters gt real Parameters for calculating tortuosity factor r for lt phase gt which used is the factor multiplying the free molecular diffusion coefficient in calculating the diffusive flux of a component The diffusion flux is given by QU pabSaTa PI Vw q mass flux Po mass density of a phase Sa saturation DI free diffusion coefficient for y component wt mass fraction Following are valid options lt real value gt Co
30. ar gt range lt el name gt lt el name gt lt op gt lt val gt cond lt state var gt range lt el name gt lt el name gt lt op gt lt val gt Cake lt state var gt range lt el name gt lt el name gt lt op gt lt val gt cond lt state var gt range lt el name gt lt el name gt lt op gt lt val gt which checks to see at every time step if any of the triggers goes off A trigger goes off iff its wake condition lt value gt lt op gt lt val gt is true where lt value gt is the value of the state variable lt state var gt at the elements with names in the range of any of the pattern strings lt el name gt If the wake condition is true then the condition in the cond field is checked if true then the trigger goes off and output occurs Triggers can go off only once 3 One can use range lt element range gt instead of index range to specify elements by the names where lt element range gt is a pattern string Similarly one can use crange lt element range 0 gt lt element range 2 gt in stead of index crange lt 10 gt lt j0 gt lt k0 gt lt il gt lt j1 gt lt kI1 gt tospecify ranges of elements Here lt element range 0 gt lt element range 1 gt specifies all possible connections between elements whose names match the pattern string lt element range 0 gt and the elements whose names match lt element rang
31. at your system executes when you type the nuft command which runs the model NUFT sample input files are also placed into the installed directory The script does not remove the directories containing older NUFT versions The user may delete older versions if they wish The installation script will give a message indicating whether the installation was successful After successful installation the model is ready to run See the next section in order to run the model Installation for IBM PC Compatibles under DOS The NUFT distribution for IBM PC Compatibles under DOS comes on a floppy disk with an installation script called install bat 1 Type a install bat with the floppy in the a drive 2 The directory nuft must be placed as part of your execution path by editing the PATH variable that is set in the autoexec bat file in the top directory if it is not already there For example PATH C C C DOS nuft The installation script will create directories nuft below your home directory unless it exists already The installation script then creates a directory with the name xxx equal to the NUFT DRAFT USNT NUFT User s Manual March 20 1996 4 2 HOW TO INSTALL version number and copies the appropriate files there A file called nuft bat is copied to the nuft directory This is the file that your system executes when you type the nuft command which runs the model NUFT sample input files are also placed into the installed direc
32. ch and Development program DRAFT USNT NUFT User s Manual March 20 1996 3 2 HOW TO INSTALL 2 How to Install the Model Installation onto a Unix System The distribution of NUFT for the Unix operating system Cray Unicos and unix workstations comes with a C shell installation script called INSTALL SCRIPT and a compressed tar file The name of the compressed tar file is of the form xxx tar Z where xxx are characters referring to the NUFT version number Copy these two files to any directory for example your home directory 1 Type csh INSTALL SCRIPT tar file 2 The directory bin just below your home directory must be placed as part of your execution path by editing the PATH variable that is usually set in the login file in your home directory if it is not already there For example PATH HOME bin bin usr bin ucb bin 3 The installation script and the tar file can be deleted after successful installation See below for the location of the tar file after installation The installation script will create directories bin and NUFT below your home directory unless they exist already The installation script creates a directory with the name xxx below the NUFT directory derived from the name of the compressed tar file xxx tar Z It then copies the compressed tar file and extracts its contents into this directory It then symbolically links the file nuft to the file nuft dist in the installed directory This is the file th
33. e 1 gt One can use connection lt element name 0 gt lt element name 1 gt instead of index con lt i gt lt j0 gt lt k0 gt lt il gt lt jl gt lt kI gt to specify a connection DRAFT USNT NUFT User s Manual March 20 1996 53 6 INPUT DATA DOCUMENTATION vapor pressure lowering Vapor pressure lowering option the model implements vapor pressure lowering the default is on to turn off vapor pressure lowering add the following to the topmost input level vapor pressure lowering off DRAFT USNT NUFT User s Manual March 20 1996 54 6 INPUT DATA DOCUMENTATION Notes Table Time Values 6 1 Notes Table Time Values Currently the model may in some cases choose time steps which are so large that it overshoots sharp changes in a time table This may be a serious problem if for example we want to model a flux that is turned off suddenly A solution is to use the forcetimes command in output which forces the model to hit specified times in this case the times at which the boundary condition changes suddenly The last time value in table must be greater than or equal to the ending time of the simu lation as set by tstop or the model will abort DRAFT USNT NUFT User s Manual March 20 1996 55 REFERENCES 7 References Lee K A Kulshrestha and J Nitao Interim Report on Verification and Benchmark Testing of the NUFT Computer Code Lawrence Livermore National Laboratory Report UCRL I
34. ection we describe all of the basic input data needed to run the model Some less widely used options are documented in the NUFT Reference Manual Specify component and phase names init eqts components lt comp gt lt comp gt phases lt phase gt lt phase gt wetting phase lt wetlling phase gt lt thermaloption gt Set names of phases and components Also specifies whether the model is isothermal or thermal and sets the wetting phase lt comp gt word Name of component NUFT solves the coupled set of balance equations for each component The components can be in any order The ordering can impact some of the other input parameters which refers to components by this tacit ordering The component energy should not be specified here even though the model internally uses this component name when the model is thermal i e lt thermal option gt is set to thermal Although one may give the components any name some components have significance When using equation of state options specific to an air pseudo component or to a water component one must use the appropriate component names air or water respectively lt phase gt word Name of phase Currently the model require one of the phases to be a gas phase so that gas should be one of the phase names An aqueous phase should be called either Liquid or aqueous lt wetting phase gt word The name of the fluid phase which is in contact with the
35. er to let the model check whether we have overlooked anything if they are needed The pressure of all of the elements is initialized to 1 e5 Pa DRAFT USNT NUFT User s Manual March 20 1996 27 6 INPUT DATA DOCUMENTATION rocktab Material properties rocktab lt rock type name gt porosity lt porosity gt Kd lt comp gt lt Kd gt lt comp gt lt Kd gt tort lt phase gt lt tort parameters gt lt phase gt lt tort parameters gt Kx lt perm r gt Ky lt perm y gt Kz lt perm z gt pe lt phase gt lt pc parameters gt lt phase gt lt pc parameters gt kr lt phase gt lt kr parameters gt lt phase gt lt kr parameters gt following are needed only if model is non isothermal Cp lt Cp gt solid density lt solid density gt tcond lt tcond option gt solid lt tcond solid gt lt phase gt lt tcond sat gt lt phase gt lt tcond sat gt KdFactor lt comp gt lt KdFactor parameters gt lt comp gt lt KdFactor parameters gt lt rock type name gt Set material properties for flow model Each element has a porous medium material prop erty type specified in the genmsh data item The model references this type when it calculates various contitutive properties which depend on the material type such as char DRAFT USNT NUFT User s Manual March 20 1996 28 6 INPUT DATA DOCUMENTATION rocktab acteristic curves porosity etc lt rock type n
36. ero cap pressure kr gas 0 0 gas rel perm set to zero liquid 1 0 liquid rel perm set to unity tort liquid 0 0 turn off all diffusive fluxes gas 0 0 pseudo soil type for atmosphere above ground surface ATM porosity 0 99 Kd contam 0 0 conservative tracer air 0 0 water 0 0 KdFactor water 1 0 air 1 0 contam 1 0 Cp 840 solid density 2580 tcond tcondSqrt solid 1 74 liquid 2 34 gas 1 74 Kx 0 Ky 0 Kz 0 pc liquid 0 0 kr gas krLinear Sr 0 0 liquid 1 0 tort liquid 0 0 gas 1 0 DRAFT USNT NUFT User s Manual March 20 1996 64 APPENDIX B SAMPLE PROBLEM NO 2 end rocktab phase properties phaseprop liquid rhoP rhoPLiqWat viscosity visLiqWat enthP enthPLinearMix pcTemFac watPcTemFac gas rhoP rhoPZFacStm viscosity visGasAirWat enthP enthPLinearMix end phaseprop component properties compprop water intrinsic MoleWt 18 gas Keq KeqWatVapor freeDiffusivity 1 e 4 enthC enthCWatVap liquid freeDiffusivity 1 e 9 Keq 1 0 enthC enthCLiqWat rhoC rhoCLiqWat air intrinsic MoleWt 29 gas Keq KeqStd C 0 973e11 D 0 0 freeDiffusivity 1 e 4 enthC enthCConstCp Cp 1009 0 Tref 0 0 Hv 0 0 liquid freeDiffusivity 1 e 9 Keq 1 0 enthC 0 0 contam contaminant intrinsic MoleWt 130 gas Keq KeqTCESolute freeDiffusivity 1 e 4 enthC 0 0 liq
37. es in any order including with regards to different variables See below regarding other options and important notes Output options are field output variables of selected elements at specified times flux field output fluxes between selected elements at specified times history output variables of selected elements at all times flux history output the fluxes between selected elements at all times not applicable to USNT model srcflux output component fluxes for a flux specified in srctab beflux output component fluxes flowing out of a set of boundary elements specified by bctab forcetimes force the model to hit the times specified in outtimes restart write out a restart record to a file that can be read in by restart option extool write out data in extool format lt out ert gt string suffix of output file file ext is optional The prefix of the output file name will be made up of the prefix set by the output prefix parameter The suffix should be some mnemonic e g the name of the variable being outputted For example if output prefix is set to runA and file ext to C then output will go to file runA C If the file ext parameter is not present then the output will be placed into the main output file Output for different output options can share the same output file lt options gt word format of output Can be any of following list or by list output values at elements along with the element names contsac format by
38. fraction concentrations of the components withing the phase stream The table is of the form lt t gt lt x0 gt lt t gt lt al gt where the time values are given by lt t0 gt lt ti gt which are of data type t real and the concentrations are lt r0 gt lt i gt which are of data type real An alternative is to specify the component concentrations used for the flux of applied to each respective element as that within the element itself which is done by using the setcomp internal command instead of setcomp lt enthalpy table gt list of reals Table of specific partial enthalpies of the component J kg The table is of the form lt td gt lt h0 gt lt tl gt lt hi gt where the time values are given by lt t0 gt lt ti gt which are of data type t real and the enthalpy at these times are lt h0 gt lt h1 gt which are of data type real and have units of Joules kg Linear interpolation is used for values between the time values The last time must be greater than the end time of the run setcomp internal DRAFT Calculate component and energy fluxes based on concentrations and en thalphies in the respective phase within the element instead of specifying through a table of concentrations and enthalpies USNT NUFT User s Manual March 20 1996 45 6 INPUT DATA DOCUMENTATION bctab Boundary conditions bctab lt bc name gt basephase lt phase gt range lt elem range gt
39. gt set component dependent properties lt phase gt word Name of phase lt comp gt real Name of component excluding energy component lt molewt gt real Molecular mass of the component g mole The model internally converts this value to kg mole lt solid half life gt real lt fluid half life gt real DRAFT USNT NUFT User s Manual March 20 1996 34 6 INPUT DATA DOCUMENTATION compprop lt free Diff gt Optional half life for first order decay for the component adsorbed on the solid phase and withing each of the fluid phases The model internally calculates the decay constant separately for each of the phases from the equation A In 2 half life The ability to set the half life separately for each phase is useful for bio or chemical degradation where decay may occur at different rates in each phase real Free molecular diffusion coefficient of the component within the specified phase m s lt Keq parameters gt DRAFT Parameters specifying the equilibrium partitioning coefficient of a compo nent For a given component a convenient reference phase should be chosen The coefficient for reference phase is set to unity All other coefficients are then defined with respect to the reference phase That is the coefficient for a component in phase a is equal to the mole fraction of the component in the phase divided by the mole fraction of the component in the reference phase Th
40. gt is present then a linear function will be used for liquid satura tion greater than lt Sa gt and less than or equal to the maximum liquid saturation one mi nus the residual gas saturation to avoid the infinite slope at maximum saturation De fault value is 0 999 times the maximum satu ration krgVanGenMinus Calculates gas relative permeability as one minus the liquid permeability Used only for two phase gas liquid systems krlLinear krgLinear krfLinear lt Cp gt real Linear relative permeability function for aqueous gas and free hydrocarbon phase respectively kp S Sp Sinax Sp Specific heat of the solid J kg lt solid density gt real DRAFT USNT NUFT User s Manual March 20 1996 31 6 INPUT DATA DOCUMENTATION rocktab Solid grain density kg m lt tcond solid gt real Bulk thermal conductivity of the porous medium J s C when there is no fluid at all in the pore space lt tcond sat gt real Bulk thermal conductivity of the porous medium J s C when the phase denoted by lt phase gt completely fills the pore space lt tcond option gt word Options for calculating saturation dependent bulk thermal conductivity tcondLin The total bulk conductivity is calculated using a linear weight ing of saturations NP poulk pY 5 Sakit a l tcondLin A square root weighting is used NP poulk pY 5 Saks V a a l The bulk conductivity can be set to a consta
41. h read restart state compprop phaseprop set names of components and phases run title prefix of all output files initial time ending time initial time step size maximum time step Maximum no of time steps absolute time step control relative time step control absolute Newton Raphson convergence criteria relative Newton Raphson convergence criteria mesh specification 33 read initial data from restart file set initial conditions component dependent property values phase dependent property values generic generic property values rocktab porous medium properties output output specification optional srctab source term tables optional bctab boundary condition tables optional The denote data which will be explained later All input past a semicolon on a given line is treated as comments The above data units can occur in any order except for the word usnt which must come first Either state or read restart must be present but not both The items output srctab and bctab are optional the rest are required There are other optional data items not shown above that are described in the NUFT Reference Manual Nitao 1995 DRAFT USNT NUFT User s Manual March 20 1996 13 6 INPUT DATA DOCUMENTATION init eqts 6 Input Data Documentation In this s
42. ive tolerances set in reltolerdt and uses the larger of the two lt reltolerdt P gt real lt reltolerdt S gt lt reltolerdt S gt reals lt reltolerdt C gt lt reltolerdt C gt reals lt reltolerdt T gt real The model will also control time step such that the relative magnitude of changes in the primary variables gas pressure P saturations S and con centrations C from one time step to the next does not exceed the specified values For each primary variable the model calculates the largest magni tude over all the elements in the entire problem domain and then multiplies by the specified relative tolerance to get a maximum change Recommended DRAFT USNT NUFT User s Manual March 20 1996 18 6 INPUT DATA DOCUMENTATION tolerdt reltolerdt DRAFT tolerance for pressure is 0 2 saturation 0 0 concentration 0 2 temperature 0 0 Note that a zero tolerance causes the model to ignore relative toler ances and use the absolute tolerance In the same way as for the tolerdt statement tolerances for saturations of specific phases and concentrations of specific components can be set USNT NUFT User s Manual March 20 1996 19 6 INPUT DATA DOCUMENTATION tolerconv reltolerconv Newton Raphson convergence tolerances tolerconv P lt tolercony P gt S lt tolercony S gt C lt tolerconv C gt T lt tolercont T gt present only for thermal models Sets tolerances for Newton Raphson iteration convergence c
43. ivity parameter See the documentation of the parameters Kx Ky and Kz below This parameter should not be present for models where isotropic permeability or hydraulic conductivity is desired unless the three permeability parameters for each material type are equal wrap around DRAFT if present model wrap the grid around in the angular direction Le for each element at j 1 connect to the corresponding adjacent element at j ny where ny is the number of elements in the j direction Default is no wrap around USNT NUFT User s Manual March 20 1996 23 6 INPUT DATA DOCUMENTATION state Specify initial conditions state lt state var name gt lt method gt lt data gt lt state var name gt lt method gt lt data gt Set initial state variables Let NP be the number of phases in init eqts let NC the number of components and let NPNZ be the number of phases with nonzero saturation The state variables which must be initialized at each element are gas pressure first NP 1 nonzero saturations in order of the phases as they appear in init eqts concentrations of last NC NPNZ components in the order as they appear in init eqts in the phase which is the first one with nonzero saturation in the order given in init eqt For thermal models the temperature must also be initialized The NP th saturation is internally computed from the constraint that the sum of the saturations is unity The concentrations of the firs
44. ix gt rel where lt prefiz gt is set by output prefix Each file contains a single record previous records are overwritten The reason for using two files instead of a single one is to prevent losing a record if the system fails during a write The user must check the two files to see which has the record with the latest simulation time The model writes to a file at periodic intervals based on the wall clock time backup lt option gt optional lt option gt word if set to on then the model will periodically write backup restarts If set to off the model will not do backups Default is on backup period lt backup lime gt optional DRAFT USNT NUFT User s Manual March 20 1996 41 6 INPUT DATA DOCUMENTATION restart lt backup time gt t real wall clock time period for model to perform backup restarts Default value is 10m i e 10 minutes DRAFT USNT NUFT User s Manual March 20 1996 42 6 INPUT DATA DOCUMENTATION srctab Source terms srctab compflux comp lt comp gt name lt compflur name gt range lt elem range gt lt elem range gt table lt comp fluz table gt enthalpy lt enthalpy table gt compflux phaseflux phase lt phase gt name lt phaseflux name gt range lt elem range gt lt elem range gt table lt phase flur table gt setcomp internal setcomp lt comp gt table lt conc table gt following only for thermal models enthalpy
45. lem No 1 but non isothermal The ground condition is kept fixed at 25 degrees C while the subsurface is initialized at 15 degrees C The saturated zone at the bottom of the model is kept fixed at 15 degrees C Another difference is that the topmost elements are no longer inactive elements but are modified to serve to simulate fixed atmospheric conditions Input file 33 fi le usnsam2 in sample problem Cusnt 3 name of flow model modelname flow title usnt sample 2 run title tstop 23 1h stopping time is 23 1 hours stepmax 1000 maximum no of time steps time 0 0 initial time dtmax 1 e30 maximum time step dt 1m initial time step is 1 minute absolute time step tolerance tolerdt P 1 e5 S 0 25 C 0 1 C contam 1 e 4 T 15 0 relative time step tolerance reltolerdt P 0 2 S 0 0 C 0 1 T 0 1 3 absolute NR conv tolerance tolerconv P 100 S 1 e 3 C 1 e 3 C contam 1 e 5 T 0 001 3 absolute NR conv tolerance reltolerconv P 1 e 3 S 0 0 C 1 e 4 T 1 e 4 init eqts components water air contam phases liquid gas primary phase gas wetting phase liquid thermal input mass fraction off use mole fraction C instead of mass fraction 3355 uncomment following lines for preconditioned conjugate gradient 333 method 33 linear solver pcg 33 pcg parameters precond d4 north 15 toler 1 e 5 53 itermax 100 33 ilu degree 1 set
46. list range variables S1 file ext S1 outtimes O 70m 102m 222m 287m 342m 23h and the file data2 inc contains the single entry 200m with the file data3 inc containing the string SI Then the following input data output include datat inc forcetimes outtimes include data2 inc 201m will be interpreted by the model as begin equivalent to output field format list range variables S1 file ext S1 outtimes O 70m 102m 222m 287m 342m 23h forcetimes outtimes 200m 201m file ext S1 The following is an example of an error Suppose the file file inc contains the following outtimes 0 70m 102m 222m and the input file as the data item output field format list range variables S1 file ext S1 include file inc 287m 342m 23h forcetimes outtimes 200m 201m file ext S1 DRAFT USNT NUFT User s Manual March 20 1996 11 4 INPUT DATA SYNTAX This is an error because only complete lists or a single entry can be included not to mention the fact that the parentheses will not match in the input file Include package statement The include package statement is of the form include pkg lt file name gt This statment is identical to the include statement except that it includes a file from the subdirectory which contains the NUFT executable instead from the current working directory The main purpose is to include a package of pre defi
47. ned input parameters which comes with the NUFT software distribution Macro commands Macro commands start with the character 1 There are three commands available define ifdef and ifndef The following command defines a macro variable define lt variable gt Currently a variable cannot be defined to be any particular value but it is used in conjunction with the other macro commands The statements within ifdef lt variable gt will be placed as part of the input stream if lt variable gt is defined by the define command whereas the statements within ifndef lt variable gt will not be placed as input if lt variable gt is not defined The define statements must be in the same parenthesis level as for example bctab genmsh etc The ifdef and ifndef commands can be placed anywhere except that the body of statements in the conditional commands must be complete lists i e parentheses match inside the macro command Currently the macro commands only work inside an input set for a module or inside common DRAFT USNT NUFT User s Manual March 20 1996 12 5 INPUT FORMAT 5 Input Format Before going further the user should read the section on the input data syntax Form of Input Data Cusnt init eqts title output prefix time tstop dt dtmax stepmax tolerdt reltolerdt tolerconv reltolerconv genms
48. nstant value Usually greater than or equal to zero and less than or equal to one Setting to zero will turn off diffu sion of all components in lt phase gt Millington Millington formulation given by ra 57 5611 DRAFT USNT NUFT User s Manual March 20 1996 29 6 INPUT DATA DOCUMENTATION rocktab lt perm z gt lt perm y gt lt perm z gt real real real Intrinsic absolute permeability m7 of the material The model normally will use only the value of lt perm x gt The other two values are ignored although they must be present and can be set to zero However if the parameter anisotropic or isot dir is present in data unit genmsh then the value of lt perm zr gt will be used for flow in the first coordinate direction for example x axis direction for rectangular coordinates and r axis for cylindrical lt perm y gt will be used for the second coordinate direction y or 0 and lt perm z gt for the third coordinate direction z lt pc parameters gt list of data units DRAFT Parameters for calculating the pressure difference capillary pressure be tween the gas phase and a nongas phase Pe Py Pas a g as a function of the saturations An entry for pc lt phase gt is needed only for lt phase gt over all nongas phases Valid options are lt real gt Constant value A zero value is used to simulate an element that is in a non porous medium where the phase pressures are equal
49. nt value by using the form tcond lt real number gt lt KdFactor parameters gt Parameters for temperature dependent factor multiplying the solid sorption factor Kd for component lt comp gt excluding energy component Valid parameters are lt real gt real number Value of 1 0 means no temperature modifica tion KdFactorExp faci lt faci gt T1 lt T1 gt TO lt T0 gt Units of temperatures lt T0 gt and lt T gt are in centigrade The factor is unity at temperature lt 70 gt and equal to lt faci gt at temperature lt T1 gt At other values varies according to the formula factor exp A Tk exp A Tko DRAFT USNT NUFT User s Manual March 20 1996 32 6 INPUT DATA DOCUMENTATION rocktab DRAFT Here Tg is temperature in Kelvin and Tyo is lt T0 gt con verted to Kelvin The parameter A is calculated from the model by the constraint that the factor equals lt facl gt at lt TI gt USNT NUFT User s Manual March 20 1996 33 6 INPUT DATA DOCUMENTATION compprop Component specific properties compprop lt comp gt intrinsic MoleWt lt molewt gt solidHalfLife lt solid half life gt optional lt phase gt freeDiffusivity lt freeDiff gt Keq lt Keq parameters gt rhoC lt rhoC parameters gt not used by gas phase enthC lt enthC parameters gt required only by thermal models halfLife lt fluid half life gt optional lt phase gt lt comp
50. ny set there T by key 15 A 25 end state generate mesh genmsh coord cylind DRAFT USNT NUFT User s Manual March 20 1996 66 APPENDIX B SAMPLE PROBLEM NO 2 note that increasing z coordinate will be downward down 0 0 1 33 set subdivisions in radial r direction dx 05 radius source 0 15 0 35 0 75 1 25 05 3 ooo cco o 0 onnan eNe HH HHO note nr 8 set angle subdivision dy 360 33 set subdivisions in z direction dz 0 01 set first row of elements which are inactive except for i 1 for surface flux 1 0 sandy material layer 1 0 moderate material layer 1 0 sandy material layer 1 0 Clay material layer 1 0 sandy material layer 0 01 water table k 7 set material type and element name prefix mat S SRC 1 1 11 11 source element A ATM 28 1 1 11 atmosphere elements H HI 18 11 2 2 sandy layer M MOD 18 1 1 33 moderate perm H HI 18 11 4 4 sandy L LO 18 11 55 33 clay H HI 18 11 66 sandy W HI 18 11 77 water table elements end genmsh 333 end of input DRAFT USNT NUFT User s Manual March 20 1996 67 APPENDIX C THE MATHEMATICAL MODEL C The Mathematical Model We give the balance equations solved by the USNT model Suppose we have NC number of components and NP number of phases The solid phase is assumed nondeformable The mass balance equations for the y
51. o overwrite values set by previous specifications for example values for all elements can be set by by xtable or by set and then touched up using by key 2 The program will terminate if a primary variable has not been set for all of the elements Example Consider a system with two phases and three components as specified by init eqts phases liquid gas components air water contam wetting phase liquid isothermal Example of how initial conditions can then specified is given by the following state C contam by ztable DRAFT USNT NUFT User s Manual March 20 1996 26 6 INPUT DATA DOCUMENTATION state height 33 above 3 WT C contam 0 0 0 0 0 2 0 001 0 8 0 01 1 0 0 01 10 0 0 0 C water 1 0 C atm 0 02 S liquid by ztable height 33 above 33 WT S liquid 0 0 1 0 0 2 0 9 0 8 0 5 1 0 0 4 10 0 0 3 S liquid by key bc 1 0 S liquid by key atm 0 0 P by key 1 e5 In this example the concentrations C contam are S liquid are first initialized by inter polating from tables specifying values vs height above the water table Then liquid saturation is for elements with names starting with the characters bc is set to unity and those with leading characters atm is set to zero The water component concentration is required for the elements with zero liquid saturation and is set to 0 02 All other elements are set to a negative numb
52. oleWt 29 gas Keq KeqStd C 0 973e11 D 0 0 freeDiffusivity 1 e 4 liquid freeDiffusivity 1 e 9 Keq 1 0 contam contaminant intrinsic MoleWt 130 DRAFT USNT NUFT User s Manual March 20 1996 59 APPENDIX A SAMPLE PROBLEM NO 1 gas Keq KeqTCESolute freeDiffusivity 1 e 4 liquid freeDiffusivity 1 e 9 Keq 1 0 rhoC rhoCLiqWat end component properties generic T 15 temperature in degrees C set boundary conditions bctab put flux into the source element sre range S basephase liquid 33 turn source on from 0 to 200 min and off after that factor water 0 0 1 0 200m 1 0 20im 0 0 1 e30 0 0 contam 0 0 1 0 200m 1 0 201m 0 0 1 630 0 0 air 0 01 0 200m 1 0 201m 0 0 1 e30 0 0 3 set element to constant head of 3 5 meters tables S liquid 0 1 0 1 e30 1 0 P 0 1 34e5 1 e30 1 34e5 C contam 0 0 001 1 e30 0 001 C air 0 1 e 6 1 630 1 e 6 keep water table elements at saturated conditions WT range W basephase liquid tables S liquid 0 0 95 1 e30 0 95 P O 1 e5 1 e30 1 65 C contam 0 0 0 1 e30 0 0 C air 0 1 e 6 1 630 1 e 6 33 end bctab 33 initial conditions state S liquid by key S 1 0 I 1 0 Hx 0 2 Mx 0 3 Lx 0 8 W 0 95 C contam by key 0 0 C air by key S 1 e 6 Ix 1 e 6 H 1 M 1 L 1 W 1 e 6 DRAFT USNT NUFT User s Manual March 20
53. ompleted Lee et al 1993 and further verification efforts are planned The distinct models in the code utilize a common set of utility routines and input file format The various models are essentially isolated from each other and hence future models can be added without affecting existing models This also allows for easy maintenance and future enhancements Global variables in the code are virtually non existent The code is written principally in the C language Input data is in the form of that used by the lisp language An internal lisp interpreter for the Scheme dialect of lisp is part of the simulator whose purpose is to read the input data file and the internal data files containing default input data values It also performs data checking This manual is self contained and describes a minimal set of the most commonly used input parameters necessary for the use of this module The NUFT reference manual Nitao 1995 DRAFT USNT NUFT User s Manual March 20 1996 2 1 INTRODUCTION contains generic input options common to all of most of the modules It also contains further input options not given in this manual acknowledegments The author wishes to thank the management of the Environmental Restoration Division at the Lawrence Livermore National Laboratory LLNL for supporting the documentation and verification of the NUFT code The basic concepts of the code was developed under the funding of the LLNL Institutional Resear
54. output formats output outputs all liquid saturation into file usnsam2 51 field format list range variables S liquid file ext S1 outtimes O 39m 70m 102m 222m 287m 342m 23h DRAFT USNT NUFT User s Manual March 20 1996 62 APPENDIX B SAMPLE PROBLEM NO 2 outputs temperature into file usnsam2 T field format list range variables T file ext T outtimes O 39m 70m 102m 222m 287m 342m 23h outputs aqueous phase concentration of contaminant 33 into file usnsam2 Con field format list range variables C contam liquid file ext Con outtimes O 39m 70m 102m 222m 287m 342m 23h outputs all pressure into file usnsam2 P field format list range variables P file ext P outtimes O 39m 70m 102m 222m 287m 342m 23h output liquid phase flux from source into file usnsam2 inf bcflux comp water name src file ext inf outtimes force model to hit specific times when source is shut off forcetimes outtimes 200m 201m end output set material properties rocktab DRAFT sandy material HI porosity 0 25 Kd contam 0 0 conservative tracer air 0 0 water 0 0 KdFactor water 1 0 air 1 0 contam 1 0 Cp 840 solid density 2580 tcond tcondSqrt solid 1 74 liquid 2 34 gas 1 74 Kx 1 53e 12 Ky 0 Kz 0 pe liquid pcVanGen m 0 6 alpha 5 1e 4 Sj 0 41 Sr 0 4 kr gas krgVanGen m 0 6 Sr
55. rdinates of the el ement centroids Centroid coordinates are derived from the subdivisions specified in dx dy and dz parameters The co ordinates of the edges of the model start at zero so that the x coordinate for the element centroids for i 1 are z lt dz 1 gt 2 those for i 2 are x lt dz 1 gt lt dx 2 gt 2 and so on The y coordinate for the element centroids for 7 1 are y lt dy 1 gt 2 those for j 2 are y lt dy 1 gt lt dy 2 gt 2 and so on and similarly for the z coordinates by ytable sets initial condition through a table of values versus the y coordinate by ztable sets initial condition through a table of values versus the z coordinate A state variable can appear more than once to overwrite values set by previous specification records It is often convenient to set the values for all elements by by ztable or by set and then modify values for specific elements using by key For example state C by ztable 0 0 0 0 1 2 10 2 C by key abct 0 0 C by key D 1 0 The first record initializes the variable C by a table given with respect to the z coordinate of the element centroid The second record overwrites the value of C to 0 0 for those elements whose names set by the genmsh input parameters begin with the characters abc The third record overwrites the value to 1 0 for those elements whose name contains the letter D NOTES 1 state variable can appear more than once t
56. riteria The model checks for convergence using both the tolerconv and reltolerconv parameters Convergence is assumed if either one of the criteria is true for each primary variable lt tolerconv P gt real lt tolercony S gt reals lt tolerconv C gt reals lt tolerconv T gt real Absolute criteria for convergence of the Newton Raphson iterations for so lution of the non linear implicit in time discretized balance equations is acheived if the magnitude of the changes in the primary variables gas pressure P Pa saturations S fraction concentrations C mole fraction and temperature T deg C from one iteration to the next is less than or equal to these values Recommended tolerance for pressure is 0 0001 times the maximum initial pressure for saturation is 0 001 for concentration is 0 0001 and temperature 0 01 The tolerance for a dilute component such as a contaminant should have a much lower tolerance equal to 0 01 times the the level of desired absolute accuracy In the same way as for the tolerdt statement tolerances for saturations of specific phases and concentrations of specific components can be set reltolerconv P lt reltolerconv P gt S lt reltolerconv S gt C lt reltolerconv C gt T lt reltolerconv T gt present only for thermal models Sets relative tolerances for Newton Raphson iteration convergence criteria The model checks for convergence using both the tolerconv and reltolerconv paramete
57. rs Conver gence is assumed if either one of the criteria is true for each primary variable lt reltolerconv P gt real lt reltolerconv S gt lt reltolerconv S gt reals lt reltolerconv C gt lt reltolerconv C gt reals lt reltolerconv T gt real Criteria for Newton Raphson convergence based on the maximum relative magnitude of changes in the respective primary variables Recommended values are 0 001 for pressure 0 01 for saturation 0 001 for concentrations and 0 001 for temperature In the same way as for the tolerdt statement tolerances for saturations of specific phases and concentrations of specific components can be set DRAFT USNT NUFT User s Manual March 20 1996 20 6 INPUT DATA DOCUMENTATION genmsh Generate mesh genmsh coord lt mesh type gt down lt Vr gt lt Vy gt lt Vz gt dx lt dr 1 gt lt dz 2 gt dy lt dy 1 gt lt dy 2 gt dz lt dz 1 gt lt dz 2 gt mat lt el name prefiz gt lt mat type gt lt i0 gt lt il gt lt j0 gt lt jl gt lt k0 gt lt kI gt lt el name prefiz gt lt mat type gt lt i0 gt lt il gt lt j0 gt lt jl gt lt k0 gt lt k gt anisotropic wrap around optional specifies the mesh geometry element material types and names lt mesh type gt word specifies the type of mesh that will be generated Valid options rect rectangular mesh cylind cylindrical mesh Let the three coordinates of our mesh system be x y and
58. s Pascals Pa Nt m m Joule J Nt m J kg kg s mole s m3 s Watts W J s W m C Nt s m kg m s 1 centipoise m s fmodel can accept other time units using unit designators USNT NUFT User s Manual March 20 1996 4 INPUT DATA SYNTAX 1 A string is any sequence of visible characters delimited by double quotes for example hello there run3 B test 2 Note that spaces and parentheses are allowed in a string 2 An integer number for example 11 3 A real number that is fixed or floating point For example 1 23 4 5e7 or 900 2E7 Note that D or d exponents in the manner of FORTRAN are not allowed 4 A time number which is a real number but with with the following unit designators as the last letter in order to denote units of time As you may have guessed this type of number is used whenever we want to specify a time seconds minutes hours days months years lt zarga If no unit designator is present then seconds is assumed Examples 20 0 20 seconds 23 18 23 1 seconds 45e4M 45e4 months There must be no spaces between the number and the unit designator 5 A word is a sequence of non blank visible characters A word can be a variable or may be used in the same way as a string except that it can not have internal blanks The model treats the words and strings as being distinct data types the correct one as specified in the documentation is required 6 A pattern
59. set list element values as a vector of the form n vl v2 vn by x list x coord and value by y list y coord and value by z list z coord and value by ijk list i j k index and value by xtable format compatible with state using by xtable method user needs to comment out output header by ytable format compatible with state using by ytable method user needs to comment out output header DRAFT USNT NUFT User s Manual March 20 1996 51 6 INPUT DATA DOCUMENTATION output by ztable format compatible with state using by ztable method user needs to comment out output header tabular multi column format contour format readable by the nview program for MS DOS lt index range gt list of integers range of elements specified by the 7 k indices lt comp gt word component name lt el var gt word lt el var0 gt lt el varl gt list of words list of element variables that will be outputted model specific lt con var gt word lt con var0 gt lt el varl gt list of words list of connection variables e g fluxes that will be outputted model specific lt outtimes gt list of t reals list of times at which output will be performed Model will reduce the time steps to meet these times lt index crange gt list of lists of integers specifies a list of connections Comprised of a list of list of integers with each list specifying a connection Each list of integers is of the form lt id gt l
60. solid withing which partitioning of a component occurs with the solid due to sorption onto the solid The Ad values are defined with respect to this partitioning lt thermal option gt word NUFT will solve the balance equation for energy in order to calculate the temperature if this parameter is set to thermal If set to isothermal the energy balance equation is not solved For the thermal option the initial temperature is set by state data item For isothermal models the initial temperatures are set in the generic data item Example DRAFT USNT NUFT User s Manual March 20 1996 14 6 INPUT DATA DOCUMENTATION init eqts init eqts components water air TCE phases aqueous gas NAPL wetting phase liquid isothermal DRAFT USNT NUFT User s Manual March 20 1996 15 6 INPUT DATA DOCUMENTATION init eqts Title and output file prefix title lt run title gt lt run title gt string string containing the title of the run The string will be placed in the header of output files output prefix lt prefiz gt M lt prefir gt string Optional All output file names will have this prefix All output files will have this prefix unless set to otherwise The main output file has this prefix with suffix out Example setting output prefix runA will set the main output file name to be called rund out Other auxillary output files can be created from separate suffixes set by the file e
61. t NPNZ components is calculated from conditions for local thermodynamic equilibrium Note that not counting the saturation which are zero there are NC primary variables for isothermal models and NC 1 primary variables for thermal models This is the same number as the number of balance equations for each component and for energy For example consider a system with two phases liquid and gas and three components air water and a contaminant init eqts phases liquid gas components air water contam wetting phase liquid isothermal If the liquid and gas saturations are both non zero then the primary variables are gas pressure liquid saturation and concentration of the contaminant in the liquid phase If the liquid saturation is zero then the primary variables are gas pressure and concentration of water concentration of contaminant both in the gas phase lt state var name gt word The valid primary or state variable names are P absolute gas pressure Pa S lt phase gt saturation fraction C lt comp gt contaminant concentration mole fraction T temperature if model is thermal Centigrade where lt phase gt is the name of a phase which is one of the first NP 1 phases set in init eqts NP being the number of phases The model internally calculates the saturation of the NP th phase from the constraint that the saturations must sum to unity lt comp gt is a name of a component set in init eqts excludes the energy
62. t j0 gt lt k0 gt lt i gt lt jl gt lt k1 gt and denotes the connection between element i lt 10 gt j lt j0 gt k lt k0 gt and element lt i1 gt 7 lt jl gt k lt k1 gt Positive flux denotes flux from the first element to the second lt out var name gt word name of output variable to be outputted by history option model specific lt element name gt string name of element whose state or primary variable will be outputted lt index con gt list of integers specifies the single connection between the element i lt i0 gt j lt j0 gt k lt k0 gt and the element i lt il gt j lt jl gt k lt kI gt Positive flux denotes flux flowing from the first element to the second lt bc name gt word name of boundary condition used in betab DRAFT USNT NUFT User s Manual March 20 1996 52 6 INPUT DATA DOCUMENTATION output lt src name gt word name of source term used in srctab cumulative optional If present the cumulative flux is outputted If not present the instantaneous flux is outputted Note that cumulative fluxes are reset to zero at the beginning of a restart Notes 1 Instead of file ext lt out ext gt one can use file lt file name gt in order to explicitly specify the output file 2 outtimes lt i gt lt ti gt lt t2 gt can be replaced by either of a outtimes which means all times b triggers Cake lt state v
63. t tolerdt C gt reals lt tolerdt T gt real The model will control time step such that the magnitude of changes in the primary variables gas pressure P Pa saturations S fraction mole fraction concentrations C mole fraction and temperature T deg C from one time step to the next does not exceed the specified values The tolerance for the saturation of a particular phase or the concentration of a particular component can also be specified and overwrites the general value set by S or C For example tolerdt P 1e3 S 0 25 S liquid 0 1 C 0 01 C TCE 1e 7 sets the tolerance for the liquid saturation to 0 1 and 0 25 for all other phases and the tolerance for concentration of the component TCE to le 7 and all other concentrations to 0 01 As a rule of thumb the tolerances should be about one to two orders of magnitude larger than the desired accuracy of the primary variable Recommended tolerances for pressure is 0 2 times the maximum initial pressure Tolerance for saturations is 0 25 concentrations 0 2 and temperature 15 degrees Tolerances for some concentrations such as for a low level contaminant may have to be much lower reltolerdt P lt reltolerdt P gt S lt rellolerdt S gt C lt reltolerdt C gt T lt reltolerdt T gt present only for thermal models Set relative tolerances for time step control The model calculates a time step based on the absolute tolerance set in tolerdt and another time step based on relat
64. tested for IBM PC compatibles Cray Unicos and the following workstations Sun Hewlett Packward IBM Risc 6000 Silicon Graphics DEC Alpha Each set of related mod els is called a module and has its own user s manual which documents any particular features and input data specific to that module The NUFT Reference Manual Nitao 1993 documents the general numerical algorithms used and gives the documentation of the input to the model common to all or most modules including options not described in the user s manual for each module Available modules are e UCSAT unconfined and confined saturated flow model e US1P single phase unsaturated flow Richard s equation e US1C single component contaminant transport e USNT NP phase NC component with thermal option An integrated finite difference spatial discretization is used to solve the balance equations The resulting non linear equation is solved at each time by the Newton Raphson method Options for solution of the linear equations at each iteration are direct banded solution and preconditioned conjugate gradient method with various preconditioning schemes The model can solve one two or three dimensional problems Future plans include incor poration of capillary hysteresis non orthogonal mesh discretization finite elements non linear solid sorption isotherms and chemical reactions The first stage of code verification with one dimensional problems has been c
65. tory The script does not remove the directories containing older NUFT versions The user may delete older versions if they wish The installation script will give a message indicating whether the installation was successful After successful installation the model is ready to run See the next section in order to run the model DRAFT USNT NUFT User s Manual March 20 1996 5 3 HOW TO RUN 3 How to Run the Model Steps to Run the Model 1 Install the code See the previous section on how to install the code 2 Specify the mesh The mesh can be created through either of the following methods e Using the genmsh option in the input file e Using an external program that creates a mesh file see the NUFT reference manual for description of the mesh file format The first option is recommended for new users 3 Create the input data file The input file is created using any ascii text editor An editor such as vi or emacs which signals matching parentheses is preferable You will need to read section on the input data syntax to understand the general format of the types of input data that goes into the input file For first time users it is easiest to edit the preexisting sample input files provided with the code distribution 4 Run the model Type nuft input file DRAFT USNT NUFT User s Manual March 20 1996 6 4 INPUT DATA SYNTAX 4 Input Data Syntax DRAFT USNT NUFT User s Manual March 20 1996 4
66. uid freeDiffusivity 1 e 9 Keq 1 0 rhoC rhoCLiqWat enthC 0 0 end component properties set boundary conditions bctab put flux into the source element sre range S basephase liquid DRAFT USNT NUFT User s Manual March 20 1996 65 APPENDIX B SAMPLE PROBLEM NO 2 33 turn source on from 0 to 200 min and off after that factor water 0 0 1 0 200m 1 0 20im 0 0 1 e30 0 0 contam 0 0 1 0 200m 1 0 201m 0 0 1 630 0 0 air 0 01 0 200m 1 0 201m 0 0 1 e30 0 0 energy 0 0 1 0 200m 1 0 201m 0 0 1 e30 0 0 3 set element to constant head of 3 5 meters tables S liquid 0 1 0 1 e30 1 0 P O 1 34e5 1 e30 1 34e5 C contam 0 0 001 1 e30 0 001 C air 0 1 e 6 1 e30 1 e 6 T 0 15 1 e30 15 keep water table elements at saturated conditions WT range W basephase liquid instead of tables we could have used clamped option tables S liquid 0 1 0 1 e30 1 0 P O 1 e5 1 e30 1 65 C contam 0 0 0 1 630 0 0 C air 0 1 e 6 1 630 1 e 6 T 0 15 1 e30 15 fix conditions at atmosphere elements atmos range A clamped 33 end bctab 33 initial conditions state S liquid by key S 1 0 C Ax 0 0 H 0 2 M 0 3 Lx 0 8 W 1 0 C contam by key 0 0 C air by key S 1 e 6 Ax 0 99 H 1 M 1 C L 1 W 1 e 6 CP by key 1 e5 note that bctab will overwrite these values by a
67. undary condition See NUFT User Manual for explanation of pattern strings word Primary variable same as those in state Time dependent table of values of lt variable gt of the form lt td gt lt val0 gt lt ti gt lt vall gt where the time values are given by lt t0 gt lt ti gt which are of data type t real and the values of the variables are lt val0 gt lt vali gt are of data type real Linear interpolation is used for values between the time values The last time must be greater than the end time of the run word Name of component in factor table includes energy component There must be a table for each component lt factor table gt clamped DRAFT Specify factor multiplying the component fluxes between the elements spec ified in range and other elements Linear interpolation is used for values between the time values The last time must be greater than the end time of the run One use of this factor is to turn off or turn on fluxes at different times The table is of the form lt l0 gt lt fac0 gt lt li gt lt facI gt where the time values are given by lt t0 gt lt ti gt which are of data type t real and the factors at these times are lt fac0 gt lt fac1 gt which are of data type real Linear interpolation is used for values between the time values The last time must be greater than the end time of the run Instead of applying a factor to component fluxes one can
68. us if the liquid phase is chosen as the reference phase the coeffi cient for the gas phase is the ratio of the mole fraction in the gas to that of the mole fraction in the liquid To prevent mathematical singularities the coefficients should be set to nonzero positive numbers A singularity will also result if there are two or more components which have the exactly the same coefficients Valid options are lt real number gt Constant real number in mole mole KegStd A lt A gt B lt B gt C lt C gt D lt D gt For isothermal Keq A pg B C pg and for nonisothermal Keq A pg B C pg exp D T Kelv where pg is gas pressure and T Kelv is temperature in Kelvin The parameters lt A gt lt B gt and lt D gt are optional and de fault to zero Assumes that the liquid phase is the reference phase KeqTCESolute Coefficient for TCE in the gas phase Assumes that the liquid phase is the reference phase KeqWatVapor USNT NUFT User s Manual March 20 1996 35 6 INPUT DATA DOCUMENTATION compprop Coefficient for water vapor in the gas phase Assumes that the liquid phase is the reference phase lt enthC parameters gt Parameters for calculating specific enthalpy of the component Valid options are lt real number gt Constant value J kg enthCConstCp Cp lt Cp gt Tref lt Tref gt Hv lt Hv gt Calculate from formula H Cpx T Tref Hv lt Cp gt Specific heat
69. xt pa rameter in the various output options possible using the output data unit Default is to use the prefix of the input file name For example if the input file is called runA 3 in then the output files have the prefix runA 3 such as run 3 out DRAFT USNT NUFT User s Manual March 20 1996 16 6 INPUT DATA DOCUMENTATION init eqts Time step control time lt start time gt lt start time gt t real initial starting time of run For restarts this time is not needed if restart is set in which case the initial time will be set to the time read in through the restart file If time appears this overwrites the time read in tstop lt stop time gt lt stop time gt t real run will stop when it reaches this time dt lt inilial lime step gt lt initial time step gt t real initial time step size dtmax lt mazr step size gt lt max step size gt t real maximum time step size stepmax lt maz steps gt lt maz steps gt anteger maximum number of time steps run will stop if this will be exceeded DRAFT USNT NUFT User s Manual March 20 1996 17 6 INPUT DATA DOCUMENTATION tolerdt reltolerdt Time step control tolerdt P lt tolerdt P gt S lt tolerdt S gt C lt tolerdt C gt T lt tolerdt T gt present only for thermal models Set absolute tolerances for time step control lt tolerdt P gt real lt tolerdt S gt lt tolerdt S gt reals lt tolerdt C gt l
70. z If the mesh type is rect then z y and z are along the coordinate axes of a rectangular system If mesh type is cylind then the first coordinate x is the radial distance r the second coordinate y is angle and the third coodinate z is the longitudinal axis lt Vr gt lt Vy gt lt Ve gt reals are the components of the vector pointing downward in the direction of the gravity vector The program will internally normalize the vector to unity Setting the components to all zero will turn off gravity in the model The vector is always with respect to a rectangular coordinate system X Y Z For a rectangular mesh the coordinate system coincides with the rectan gular coordinate system a y z of the mesh If the mesh is cylindrical the vector is with respect to a coordinate system X Y Z where X is the axis defined by 0 z 0 Y is the axis defined by 6 90 z 0 and the axis Z is defined by r 0 lt dx 1 gt lt dr 2 gt reals are the subdivisions of the mesh in the direction of the first coordinate z For a rectangular mesh the subdivisions are in the increasing x direction of the rectangular coordinate system of the mesh For a cylindrical mesh the subdivisions are in the increasing r direction Numbers that are repeated can be abbreviated for example 3 5 0 would stand for three repeats of the numeral 5 that is 5 0 5 0 5 0 lt dy 1 gt lt dy 2 gt reals DRAFT USNT NUFT User s Manual March 20 19

User's Manual for the USNT Module of the NUFT Code

Contents

Download Pdf Manuals

Related Search

Related Contents