Cementitious Barriers Partnership (CBP) Phase I Code Integration
Contents
1. i File Edit View Graphics Model Run Help Du see Eeo WY E w Rann amp gt Container Path Dashboards Simulation_Control a z Search Options Eni Model Controls for Cementitious Barriers Simulation amp Cemenitious Models Giff Dashboards SATE x mane nick Simulation Settings Time Monte Carlo Globals Information Simulation_Control St STADIUM_ Control he Define Monte Carlo options to carry out a probabilistic simulation cae nasa STADIUM More Optio and specify the sampling method for Stochastic variables ViewLXOResults Waa Probabilistic Simulation a Hel 5 50 E K Help Realizations Histories to save Fact or Monta Cae E Run the following Realization only R t 1 lo realizations ia luse Latin Hypercube Samping Usemidpontsofswata o O V Repeat Sampling Sequences Random Seed 1 g Deterministic Simulation Plead En one boxes oK cance C Hep FSTRA simulation m J gt Sewn Say Edit Mode Press F5 to run model Scale 100 Filter ON Edit Mode Fig 5 GoldSim simulation settings window Example STADIUM Simulation using the Integrated GoldSim Model An example calculation using the STADIUM code is provided to demonstrate the code interfacing possible within the GoldSim framework and the capabilities of current versions of the partner codes for problems of interest to the CBP 12 The example studies the leaching and diffusion of2. and solid phases initial content of the solid phases composition of the hydrated forming the hydrated cement paste for the material cement paste Corrosion and The output frequency is defined How and where corrosion These options control how Printing Options results are to be computed are defined The frequency and various output files will be number of rebar positions to be analyzed can be entered The generated model calculates total chloride content and the chloride hydroxide ratio in the pore solution at each rebar position at the defined frequency The output information returned after STADIUM executes includes 1 e Species concentrations over the material thickness as a function of time e Corrosion related quantities in total chloride or the chloride hydroxide ratio at specific locations as a function of time and WM2011 Conference February 27 March 3 2011 Phoenix AZ e Corrosion initiation results Leaching eXpert System LeachXS Objects Representing CHEmical Speciation and TRAnsport ORCHESTRA The Leaching eXpert System LeachXS is a database coupled with an expert system for material characterization and environmental impact assessment based on estimated contaminant release rates derived from leaching tests 2 Databases used by LeachXS include leaching results for over 600 materials scenarios and regulations to allow comparisons of test data against specific utilization or disposa
3. 11 WM2011 Conference February 27 March 3 2011 Phoenix AZ B E GoldSim Pro GoldSim_Stadium_Rev_7 gsm as e a tee L lela Eile Edit View Graphics Model Run Help lose eR sitna aka z3 Ranno Gentes ot jae O E G gt Container Path Dashboards ViewSTADIUMResuts a Search Options S Model fi Grip Model View STADIUM Results 5 4 Cemenitious_Models 7 Dashboards E Build_Mesh ES LXO_Control EE Simulation_Control EE STADIUM Control FE STADIUM_More_Optio EE ViewLXOResults Chemicals A Fl ViewSTADIUMResults g w Help ie a Potassium Sulfate tz Calcium Arun iil Chloride Siicate Carbonate Nirte a ee Retum to STADIUMS Control 5 i T 1G Containment Edit Mode Press F5 to run model Scale 100 Filter ON Edit Mode L OOO OOE S S Fig 7 GoldSim Dashboard control for viewing selected STADIUM results An example GoldSim graph is shown in Fig 8 for the concentration of chlorine C1 at each computational STADIUM node is plotted The plot in Fig 8 is for 100 years into the simulation of a two layer system see Fig 6 with the interface between the layers at node 50 GoldSim results capabilities are primarily designed to produce time history graphs Plots of special distributions which may be of significant interest for evaluating the performance of c
4. 0 05 Concentration RSD Generate Mesh View Geometry More Options Browse Model Run Simulation Exit GoldSim Simulation Settings Simulation Controls General Run Settings Initial Time Step sec 5000 Max Time Step sec 4320000 Step Adapt Factor 15 Step Adapt Criterion 0 005 Total number of nodes tor Check to Save STADIUM Output V View STADIUM Results View Inputs View Results Simulation Controls Edit Mode Press F5 to run model L Scale 100 FilterON Edit Mode Fig 6 STADIUM simulation control dashboard The simulation control dashboard and the underlying GoldSim model provide the data needed to run the STADIUM code via the DLL interface 8 9 Clicking the Run Simulation button in the Simulation Controls box or selecting the F5 key begins the two layer simulation described in Fig 6 Buttons are provided on the simulation control dashboard to allow the user to view both the inputs to the STADIUM code and the results returned from the simulation s Clicking the View Results button opens the dashboard shown in Fig 7 which allows the user to view predefined graphs of STADIUM results for a particular mineral or chemical These graphs are generated using the built in GoldSim plotting functions Results available for plotting are those transferred back to GoldSim from the STADIUM output files through the DLL interface
5. 1 25 Relative Permeability 18 Initial Hydration days 28 Reference Time days 28 Hydration Parameter a P08 iy o3 03 1 Hydration Parameter a 1 s_ 0 015 Of 0 003 0 003 0 Thermal Conductivity W m C 2 Specific Heat J kg C 1000 1000 1000 1000 1000 GoldSim Integrated Model Controls The CBP Phase I code integration model currently provides interfaces to the STADIUM and LeachXS ORCHESTRA external codes Operation of the interface is controlled through a series of GoldSim dashboards i e screens with simulation control and display functionality that have been created within the GoldSim software When the user first opens the CBP model the top level dashboard shown in Fig 2 appears Dashboards have been developed so that the user can set up and run a simulation and view the results without having to interact directly with the underlying GoldSim model or the external codes The dashboard functions will be explained in the following sections using an example of running a STADIUM simulation using the CBP GoldSim model E Goldsim Pro Goldsim St dium Ri dh iaio Edit View Graphics Model Run Help josu elo slie oal aly E s hanno Container Path cf Cementitious Barriers Partnership CBP IN DLL Link to STADIUM and LeachXS ORCHESTRA Codes m The Cementitious Barriers Partnership CBP Project is a multi disciplinary multi institutional o collab
6. 2011 Phoenix AZ Currently the user can work entirely with the GoldSim interface to modify important input to the linked CBP codes run simulations using these codes and view the results from the codes The user is able to select the materials used in the simulation and modify important material properties and initial compositions within the GoldSim model The integration software also allows the user to control simulation numerics without working directly with the codes Using the GoldSim interface the external codes can be run either deterministically or probabilistically For this initial phase of CBP code integration operation of the partner codes is not coupled the codes are run independently Methods to view simulation results are also somewhat limited within the existing integrated framework These and other issues will be addressed in the second phase of the code integration effort described in the following Section The methods and software developed as part of the Phase I code integration effort can be directly applied to other external codes ACKNOWLEDGEMENT AND DISCLAIMER This report was prepared for the United States Department of Energy under Interagency Agreement No DE AI09 09SR22667 and is an account of work performed under that contract Reference herein to any specific commercial product process or service by trademark name manufacturer or otherwise does not necessarily constitute or imply endorsement recommendation or
7. STADIUM model have been validated through laboratory test results and field exposure observations Calculations in the STADIUM model are divided into two primary modules The first module simulates coupled transport of ions and water neglecting chemical reactions e g dissolution and precipitation Transport is modeled using a volume averaged version of the extended Nernst Planck equation that includes the electrical coupling between the ions and the chemical activity of the species in solution The transport equations are coupled to Poisson s equation which gives the electrical potential in the material as a function of the ionic distribution The impacts of fluid flow temperature gradients moisture and heat conduction are also included in the first module The second STADIUM module represents a chemical equilibrium code After each transport step first module the second module equilibrates the concentrations at each finite element with the phases present Solid phases can be formed from the transport of species into the pores of the material This variation of solid phases will lead to local variations in porosity that will likely affect the local transport properties of the material STADIUM takes this locally varying phenomenon into account in the transport module The inputs needed to execute a STADIUM run are described in Table I 1 11 Table I A Summary of the Inputs Needed to Run STADIUM 1 11
8. favoring of same by Savannah River Nuclear Solutions or by the United States Government or any agency thereof The views and opinions of the authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof This report is part of a larger multi investigator project supported by the U S Department of Energy entitled the Cementitious Barriers Partnership The opinions findings conclusions or recommendations expressed herein are those of the authors and do not necessarily represent the views of the U S Department of Energy This work was also partially supported by the National Institute of Standards and Technology Sustainable Concrete Materials program and This report is based on work supported by the U S Department of Energy under Cooperative Agreement Number DE FC01 06EW07053 entitled The Consortium for Risk Evaluation with Stakeholder Participation II awarded to Vanderbilt University The opinions findings conclusions or recommendations expressed herein are those of the author s and do not necessarily represent the views of the Department of Energy or Vanderbilt University Disclaimer This work was prepared under an agreement with and funded by the U S Government Neither the U S Government or its employees nor any of its contractors subcontractors or their employees makes any express or implied 1 warranty or assumes any legal liability for the accuracy completeness or
9. for the use or results of such use of any information product or process disclosed or 2 representation that such use or results of such use would not infringe privately owned rights or 3 endorsement or recommendation of any specifically identified commercial product process or service Any views and opinions of authors expressed in this work do not necessarily state or reflect those of the United States Government or its contractors or subcontractors or subcontractors REFERENCES 1 SIMCO Software for Transport And Degradation in Unsaturated Materials STADIUM Version 2 8 User Guide SIMCO Technologies Inc 2008 2 ECN LeachXS User Manual Energy research Centre of the Netherlands 2007 3 J C L MEEUSSEN ORCHESTRA An Object Oriented Framework for Implementing Chemical Equilibrium Models Environmental Science amp Technology 37 6 1175 1182 2003 4 GTG GoldSim User s Guide Probabilistic Simulation Environment Volume 1 of 2 Version 10 0 GoldSim Technology Group 2009 5 K G BROWN and G P FLACH Detailed Description of the GoldSim Integrating Platform Selected for the CBP Project CBP TR 2009 003 Rev 0 Vanderbilt University CRESP and Savannah River National Laboratory Cementitious Barriers Partnership 2009 14 WM2011 Conference February 27 March 3 2011 Phoenix AZ 10 11 12s T EARY Example 3 Direct Linkage between GoldSim and PHREEQC through a D
10. wish to use the CBP application but do not have a GoldSim license WM2011 Conference February 27 March 3 2011 Phoenix AZ GOLDSIM FRAMEWORK OVERVIEW The CBP Phase I code integration effort has produced a GoldSim model linked to the STADIUM and LeachXS ORCHESTRA codes through a DLL interface The interface passes arguments from GoldSim to the codes and extracts output from the code generated result files In the Phase I interface the codes are run independently with no coupling between codes The GoldSim interface allows the user to create a one or two dimensional mesh via the Mesh2d program for use in the computations and provides limited capabilities for plotting simulation results Fig 1 illustrates the structure of the Phase I code integration esa Compositions and physical property data Mesh2d 3 Dynamic link library a External Interface Text files Pa STADIUM LeachXS ORCHESTRA Fig 1 Schematic representation of CBP Phase I code integration framework GoldSim provides a framework for performing probabilistic analysis with external codes by utilizing stochastic distributions of important model parameters within GoldSim This is currently accomplished using built in GoldSim capabilities to create and sample stochastic distributions and make repeated model runs realizations in conjunction with the DLL interface s ability to send sampled parameter values as inputs to the external codes The stan
11. Inputs Description Additional Information Geometry and Separate sets of calculations are performed for ionic transport User provides the space and Time and chemistry The ionic transport model consists of a set of time discretization parameters partial differential equations that are solved using a finite for the numerical algorithm element method Material The characteristics of the material to be modeled must be Selected characteristics can be Properties entered The properties to be entered for the material fall into entered via the integration the following categories mixture proportions transport framework properties binder chemical composition and initial state Exposure Many types of exposure conditions for concrete structures can be When chloride or sulfate attack Conditions modeled Exposure conditions include the ionic species as well is selected the user enters the Boundary as temperature and humidity boundary conditions The user can initial composition of the Conditions modify parameters including average temperature relative solution at the surface humidity salinity of seawater or concentration of the ionic contaminant Initial Values Initial values are divided into three sections moisture and Initial values must be provided temperature initial degree of material saturation and initial for each variable in the model temperature concentration initial composition of the pore including data on the initial solution
12. LL Element GoldSim Technology Group 2007 P D MATTIE R G KNOWLTON and B W ARNOLD A User s Guide to the GoldSim BLT MS Integrated Software Package A Low Level Radioactive Waste Disposal Performance Assessment Model Report No SAND2007 1354 Sandia National Laboratories 2007 F G SMITH III G FLACH and K G BROWN CBP Code Integration GoldSim DLL Interface CBP TR 2010 009 2 Rev 0 Savannah River National Laboratory and Vanderbilt University CRESP Cementitious Barriers Partnership 2010 K G BROWN F G SMITH III and G FLACH GoldSim Dynamic Link Library DLL Interface for Cementitious Barriers Partnership CBP Code Integration manuscript submitted to Waste management 2011 Vanderbilt University CRESP and Savannah River National Laboratory Cementitious Barriers Partnership in Press GTG GoldSim Distributed Processing Module User s Guide Version 10 0 GoldSim Technology Group 2009 CBP Description of the Software and Integrating Platform Contains 4 Chapters CBP TR 2009 003 Rev 0 Cementitious Barriers Partnership Available from http cementbarriers org reports html 2009 SIMCO Demonstration of STADIUM for the Performance Assessment of Cementitious Structures CBP TR 2010 0007 C3 Rev 0 SIMCO Technologies Inc and Cementitious Barriers Partnership Available from http cementbarriers org reports html 2010 15
13. WM2011 Conference February 27 March 3 2011 Phoenix AZ Cementitious Barriers Partnership CBP Phase I Code Integration 11446 Kevin G Brown Frank Smith Gregory Flach and Sohini Sarkar Vanderbilt University School of Engineering CRESP III Nashville TN 37235 Savannah River National Laboratory Aiken SC 29808 Keywords probabilistic simulation code integration cementitious barriers ABSTRACT The Cementitious Barriers Partnership CBP Project is a multi disciplinary multi institutional collaboration supported by the United States Department of Energy US DOE Office of Waste Processing The objective of the CBP project is to develop a set of integrated tools to improve understanding and prediction of the long term structural hydraulic and chemical performance of cementitious barriers used in nuclear applications The tools developed under this project have been used to evaluate and predict the behavior of cementitious barriers used in near surface engineered waste disposal systems e g waste forms containment structures entombments and environmental remediation including decontamination and decommissioning analysis of structural concrete components of nuclear facilities The periods of cementitious performance being evaluated are up to or longer than 100 years for operating facilities and longer than 1000 years for waste management The CBP project is focused on reducing the uncertainties of current methodolog
14. contaminants from a SRS salt waste Saltstone through a concrete barrier into the environment and the durability of the concrete barrier over time The test case modeled represents one dimensional diffusion through a two layer system consisting of 50 cm of SRS Saltstone and 20 cm of concrete Each layer was assigned 50 nodes using the Mesh2d program that is included in the CBP integration software as described above Clicking the STADIUM button on the simulation control dashboard Fig 3 opens the STADIUM simulation control dashboard shown in Fig 6 This dashboard allows the user to enter the basic information used for a STADIUM simulation where there is an analogous control for running LeachXS ORCHESTRA Using the group of inputs labeled Scenario Options the user selects whether a two or three layer system is modeled The material in each layer is selected from a list of available materials and the layer thickness is entered The user specifies the standard deviation Concentration RSD applied to the initial compositions for use in probabilistic calculations For probabilistic calculations the compositions provided in the materials property spreadsheets are currently assumed to be the mean values of Gaussian distributions with the relative standard deviations specified Additional distributions for concentrations will be considered during the next phase of the CBP code integration The General Run Settings block on the STADIUM run cont
15. d by the user or simulation software and those that would be The files and directories representing the integrated GoldSim program are structured with this concept in mind Files that would normally not be modified include the source code for the Mesh2d program and DLL interface The code interface user is expected to work almost exclusively in a single folder named Template The full GoldSim model is provided in this directory in the file named GoldSim_CPB_PhaseI_Rev_8 gsm The folder also contains four versions of the DLL code interface Separate DLL s are provided for the two and three layer models for STADIUM and LeachXS ORCHESTRA The differences among these four DLLs are primarily in the dimensioning of the input and output arrays used to exchange data between GoldSim and the external programs via the DLLs There are six subfolders in the Template directory that are used for the following functions 1 The Materials folder contains three spreadsheets that provide composition and physical property data for various types of concrete e g Types 1 and 2 salt waste forms e g SRS Saltstone Types 1 and 2 and soils to the GoldSim simulation 12 The initial chemical and mineral compositions and property values are provided in Table III Table IV and Table V 2 The STADIUM folder contains the input template file used by the DLL interface Line and column numbers referenced in the instructions file e g DLL dat must conform to
16. dard version of GoldSim allows the user to run up to four realizations simultaneously If the GTG distributed processing module is licensed an essentially unlimited number of realizations can be run simultaneously to enhance productivity 10 SUMMARY OF COMPONENT CODES A brief description of the selected component codes STADIUM and LeachXS ORCHESTRA for the Phase I code integration is provided in this section This material is summarized from a previous report where more detailed descriptions are available 11 Software for Transport And Degradation In Unsaturated Materials STADIUM SIMCO Technologies Inc has developed a numerical model called Software for Transport and Degradation in Unsaturated Materials STADIUM that can be used to predict the transport of ions and liquids in reactive porous media 1 The model has been used to predict the behavior of numerous existing structures exposed to A third external code Thermodynamic Hydration And Microstructure Evolution Simulator THAMES will be coupled to GoldSim during the second phase of integration THAMES is currently under development by U S NIST and acts as a virtual microprobe for cementitious materials 5 WM2011 Conference February 27 March 3 2011 Phoenix AZ various forms of chemical degradation phenomena In particular the model has been used to estimate the service life of concrete under attack from chloride and sulfate ions The results provided by the
17. ded e Improved data visualization capabilities will be added to the CBP integrated model by including a direct interface from GoldSim to plotting software The Phase I code provides the ability to view simulation results using built in GoldSim graphics but this approach can be somewhat limited especially for spatial data In Phase II the methodology currently used to display the mesh will be extended to the display of simulation results using a DLL interface to an external plotting code e A composition and material property database is under development that will be linked to GoldSim and thereby available for use by the CBP codes e GoldSim will be coupled to the NIST THAMES code using the existing DLL interface e The CBP partner code calculations will be coupled for important phenomena e g cracking to reduce uncertainty in the results CONCLUSIONS The CBP Phase I code integration work has developed an integration methodology and demonstrated its applicability with the STADIUM and LeachXS ORCHESTRA codes The code integration was accomplished using the GoldSim software and a generalized DLL to interface with other codes GoldSim using the DLL interface allows the user to perform probabilistic or deterministic simulations with the partner CBP codes The generalized DLL can be used to couple GoldSim to any such code that uses text files to control program execution and save results 13 WM2011 Conference February 27 March 3
18. e global time steps IM simulations SP for model calculations and result plotting Basic Time Settings Time Display Units yr ministic or Monte Carlo Duration 10000 yr rlo realizations Start time 8 13 2009 GJ 12 00 00amM 2 End time 12 30 2009 12 00 00 aM Time Phase Settings Time Range yr _ Steps Length yr _ PlotEvery Fv 0 10000 T 10000 iE He STRA simulation Edit Mode Press F5 to run model Scale 100 Filter ON Edit Mode Fig 4 GoldSim settings tab for controlling the Simulation Time The second tab Monte Carlo on the GoldSim simulation settings window is used to specify whether a deterministic or Monte Carlo simulation is to be made and the parameters to use in either case For a deterministic simulation the parameters representing the Stochastic elements must be specified from the element deterministic values element means or a specific quantile For Monte Carlo simulations the number of realizations to be made the results to be saved and stochastic sampling parameters are set An example of the Monte Carlo simulation settings panel is shown in Fig 5 that were used to run the STADIUM example problem described below WM2011 Conference February 27 March 3 2011 Phoenix AZ a 7 7 r E GoldSim Pro GoldSim_Stadium_Rev_7 gsm S Mers
19. ementitious materials can be created in GoldSim but the results may not suffice for all purposes In general the Phase I dashboard controls can be used to create quick plots of the results from the external codes As a Phase II enhancement additional plotting capabilities will be provided through the code interface 12345678910124494 1822222272290 BAZSIS ELSIE HASLASASSHE FD TESS HSSECHESSS HSI CT TIT IIG TISSCSSESS LEDS PSSOIOESHO1 Cl_Conc Nodes Fig 8 Example GoldSim results display plot for chloride Cl STADIUM results by node 12 WM2011 Conference February 27 March 3 2011 Phoenix AZ CBP PHASE II CODE INTEGRATION PLAN Fig 9 shows a diagram of the planned CBP Phase II code integration framework Solid arrows show the existing framework Dashed arrows indicate additional capabilities planned for the next phase of integration ees ee j V gt Graphics and Improved Results Visualization Compositions and physical Se property database s Dynamic link library a nes Mesh2d bJ External Interface Nodes2d 3 gt Ms c a Yy Text files lt l Y STADIUM THAMES LeachXS ORCHESTRA Fig 9 CPB Phase II Code Integration Framework Items that will be addressed in Phase II of the CBP code integration include e The DLL interface will be improved to include additional text handling capabilities and enhanced error trapping Other improvements will be made to the interface as nee
20. folder in the Runs folder for each realization when the save option is enabled For deterministic calculations only the subfolder named realization_0 is created 6 The THAMES folder is currently not used but is included as a place holder for planned Phase IT development work that will create an interface to this additional CBP partner code Table III Input Chemical Compositions mmol L Concrete Salt Waste 766 40 120 00 0 0 010 oo o14 040 0 soo 000 900 900 0 0 00 000 970 1250 0 0 00 000 290 040 o 0 00 0 00 2000 00 2000 00 _0 0 NO 0 00 0 00 1575 00 1575 00 Table IV Input Mineral Compositions g kg Concrete Salt Waste Type II Portlandite 0 CaH SiO 0 Ettringite 000 0 00 28 60 30 10 0 Monosulfate 19 40 2980 000 1130 0 AFmOH 1480 730 000 0 00 0 Thaumasite 0 00 000 000 0 00 0 Calcite o 00 0 00 480 0 00 0 Monocarboaluminate 0 00 0 00 11 00 39 20 0 Gypsum 0 00 0 00 0 00 0 00 0 Table V Input Physical Parameters Concrete Salt Waste Soil Temperature C 23 Water Binder Ratio 0 Binder kg m 1291 5 Aggregates kg m 1659 1737 1358 5 Binder Density kg m 3150 Porosity 0 35 Permeability m 4 00E 19 5 00E 11 OH Diffusion Coefficient m s 7 50E 11 5 27E 10 Isotherm Parameter b 29 WM2011 Conference February 27 March 3 2011 Phoenix AZ Concrete Salt Waste Soil Isotherm Parameter d
21. hysical chemical forms in a material The inputs needed to run a LeachXS ORCHESTRA simulation are described in Table II 2 Table II A Summary of the Inputs Needed to Run LeachXS ORCHESTRA 2 Chemical Equilibrium Reactive Transport A set of chemical equilibrium reactions representing the material LeachXS contains predefined reaction sets for typical materials in the database however alternative sets may be provided by the user Physical dimensions of the system must be entered Flow rates or refresh rates must be entered for a column simulation or a tank test respectively A set of total or available element concentrations estimated from total composition measurements or from pH dependent leaching test results Physical properties of each material including porosity density and effective tortuosity The amounts of adsorbing surfaces including organic matter hydrous ferric oxide aluminum hydroxide and clay that can be estimated by determining oxalate extractable Fe and Al The chemical composition for each solid material and each solution including amounts of adsorbing surfaces Liquid to solid L S ratio Water saturation gas volume The main result of a chemical equilibrium calculation is the distribution of elements over the different physical and chemical forms including different dissolved adsorbed precipitated and gaseous species according to the set of thermodynamic e
22. ies for assessing cementitious barrier performance and increasing the consistency and transparency of the assessment process Prediction uncertainties are reduced when appropriate models are coupled over relevant spatial and temporal scales State of the art models were identified that provide predictions of barrier performance over well defined regimes that represent critical areas of interest In Phase I of the CBP code integration these models have been linked to a GoldSim model to better characterize model prediction uncertainties and to provide the first necessary step to coupling the models over relevant spatial and temporal solution domains to provide much more accurate predictions of barrier performance over the relevant periods of performance The GoldSim model also provides a common graphical user interface to the underlying external codes Ultimately the results of this project will enable improved risk informed performance based decision making and support several of the strategic initiatives in the DOE Office of Environmental Management Engineering amp Technology Roadmap INTRODUCTION The integration of software already developed by the CBP partners was determined to be the most efficient means of satisfying the CBP goal of providing a set of computational tools to improve prediction of the long term behavior of cementitious materials The partner codes selected for the Phase I integration effort were STADIUM developed by SIMCO Technol
23. ion 6 47 Cemenitious Models WF Dashboards Build Mesh LXO_Control i Simulation_Control Start i STADIUM Control hers STADIUM Mesh Create the simulation mesh for STADIUM simulations STADIUM _More_Optio ViewLXOResults ViewSTADIUMResults a Help pee Set simulation run time select deterministic or Monte Carlo peere Eae simulation set number of Monte Carlo realizations Problem Definition Setup and run a GoldSim simulation Please check Z STADIUMS Setup and run a STADIUM simulation one of these boxes to select a model 6 Leacixs ORCHESTA Setup and run a LeachXS ORCHESTRA simulation Edit Mode Press F5 to run model Filter ON Edit Mode Fig 3 GoldSim Simulation Control for the Integrated CBP Model Mesh Generation for STADIUM Simulation Clicking on the STADIUM Mesh button in the simulation control dashboard takes the user to the mesh definition dashboard The user must also enter the number of layers in the model and the layer dimensions in the input blocks below the buttons so this information is available to the GoldSim model The simulation mesh dashboard allows the user to create input files for the Mesh2d program run Mesh2d and view the resulting grid Tecplot viewer and Gnuplot plotting software are provided for plotting the resulting mesh because they do not require licensing costs The mesh is also written as a VTK graphics file suitable for viewing in Vi
24. l conditions The expert system assists in evaluation and experimental guidance data management source term description impact evaluation and decision analysis Many materials of interest to the CBP have been assessed using LeachXS including treated and stabilized wastes construction materials cement mortars and concrete contaminated soils sludge and sediments Geochemical speciation and chemical reaction transport modeling capabilities are integrated into LeachXS using the ORCHESTRA Objects Representing CHEmical Speciation and TRAnsport modeling environment ORCHESTRA is a modeling framework for defining geochemical equilibrium models and combining these models with mass transport diffusion convection etc for user defined scenarios 3 The ORCHESTRA chemical module calculates chemical thermodynamic equilibrium similarly to other speciation codes e g PHREEQC but is internally organized very differently Instead of defining needed equations within the source code equations are defined in a separate text file accessed by ORCHESTRA at run time ORCHESTRA has been used in practice for a wide range of applications including aqueous speciation precipitation surface complexation ion exchange diffusion convection solid solutions colloid adsorption and biotic uptake All LeachXS ORCHESTRA models contain at least one chemical equilibrium module that describes the chemical reactions and distribution of elements over different p
25. ogies Inc 1 and LeachXS ORCHESTRA developed by the Energy Research Centre of the Netherlands ECN 2 3 These codes were selected based on their maturity and their ability to address important issues related to the use of cementitious materials for nuclear applications GoldSim 4 was selected as the code integration platform 5 GoldSim is a Windows based graphical object oriented computer program that provides a flexible environment for model development Linking GoldSim to external codes has previously been demonstrated 6 7 GoldSim can perform both deterministic and probabilistic simulations including radionuclide decay and transport As part of the CBP project a general dynamic link library DLL interface was developed to link GoldSim with external codes 8 9 The DLL uses a list of code inputs provided by GoldSim to create a text input file for the external application runs the external code and returns a list of outputs read from text files created by the external application to GoldSim GoldSim thus provides 1 a unified user interface to external applications 2 the capability of coupling external codes in a synergistic manner and 3 the capability of performing probabilistic uncertainty analysis using the external codes A free GoldSim Player is available from GoldSim Technology Group that allows running but not editing GoldSim models The free version makes the software readily available to a wider cohort of users who
26. oration supported by the US Department of Energy DOE Offi il objective of the CBP project is to develop a set of tools to improve understanding and prediction of A Search Options Cemenitious Models 4 Dashboards 3 4 Help i e the long term structural hydraulic and chemical performance of cementitious barriers used in nuclear applications Click on A Dashboard is a user interface employed ee cota in GoldSim to control a simulation oN Help Dashboards Double click links in Goldsim to activate Pee Start Here Cemenitious_Models s cementbarriers org Edit Mode Press F5 to run model Scale 100 Filter ON Edit Mode Fig 2 Top level GoldSim dashboard for the CBP code integrated model Selecting the START button in Fig 2 opens the GoldSim dashboard control shown in Fig 3 where the user accesses the simulation controls These top level simulation controls are used to select either a STADIUM or LeachXS ORCHESTRA simulation and allow the user to open additional dashboards that can be used to WM2011 Conference February 27 March 3 2011 Phoenix AZ create a simulation mesh modify GoldSim simulation settings and setup and run a STADIUM or LeachXS ORCHESTRA simulation jose soe eoa awas Rane E I gt Container Path Dashboards Simulation_Control oa aa Controls for Cementitious Barriers Simulat
27. quilibrium reactions provided as input Other generated outputs are pH REDOX potential ionic strength and electrical conductivity The reactive transport models generate a chemical composition that is essentially the same as that for a single chemical equilibrium reaction but as a function of time and space In summary the outputs for reactive transport models include WM2011 Conference February 27 March 3 2011 Phoenix AZ e Chemical composition of the system as a function of time and space i e concentration profiles including distribution of elements over mineral aqueous gaseous and other phases pH and REDOX conditions e Total fluxes of elements over chosen internal or external system boundaries PHASE I CODE INTEGRATION DESCRIPTION All applications involved in the integrated CBP model including the GoldSim model the STADIUM and Mesh2d executable files and the DLL code reside in a single folder that can be stored anywhere on the computer LeachXS ORCHESTRA is the one exception and must be saved in the Application Data folder in the user s home directory The various calls and files used to couple LeachXS ORCHESTRA to the GoldSim model incorporate the appropriate directory information The STADIUM and LeachXS ORCHESTRA programs are subject to licensing considerations The various files needed to run the integrated GoldSim model can be separated conceptually into those that would not normally be modifie
28. rol dashboard contains four text boxes that allow the user to enter time step control parameters for the STADIUM simulation 1 and a box where the number of nodes in the mesh are entered A check box is also provided where the user selects whether or not to save the output from individual STADIUM realizations in separate folders Other options for running STADIUM models are provided in additional GoldSim control dashboards 10 WM2011 Conference February 27 March 3 2011 Phoenix AZ r E GoldSim Pro GoldSim Stadium Rev_7 gsm DSE eR a Search Options Egy Model S Cemenitious_Models S F Dashboards EE Build_Mesh EE LXO_Control EE Simulation_Control EE STADIUM_Control FE STADIUM_More_Optio EE ViewLXOResults EE ViewSTADIUMResults 5 4 Help a ii a IGF Containment Ej Cass View File Edit View Graphics Model Run Help Ela 2 B AY E 34 Kann n it gt Container Path Dashboards STADIUM_Control IG Et Gt JX Faas STADIUM Run Controls Dashboard Scenario Options Option 1 Two layer system Please select either 2 or E 4 Hayer system Layer 1 Concrete Type 1 X 02 m 0 05 Concentration RSD Layer2 Salt Waste Type 1 2 05 m 0 05 Concentration RSD Option 2 Three layer system m Layer 1 Saltstone Zi 01 m 0 05 Concentration RSD Layer2 Hon2 x 07 m 010 Concentration RSD Layer3 Zine_Soil RA 01 m
29. sIt and Paraview which are also available at no cost The text output uses the user s default text editor to view the mesh file formatted for Tecplot viewing GoldSim Simulation Settings Clicking the Simulation Settings button on the simulation control dashboard Fig 3 or selecting the F2 key opens the GoldSim Simulation Settings window Fig 4 The left most tab Time is used to control the total simulation duration and the time steps used The simulation duration is passed to the STADIUM and LeachXS ORCHESTRA codes however the time step control is managed separately for both external codes For the Phase I calculations there is no coupling between the codes so for demonstration purposes the codes are run separately and a single GoldSim time step is used WM2011 Conference February 27 March 3 2011 Phoenix AZ E GoldSim Pro GoldSim Stadium Rev_7 gsm 04m 4 see 218 amp Hile Edit View Graphics Model Run Help Ose s B RS lee DS aly axis RQHa Ht Et Gt HTS gt Container Path Dashboards Simulation_Control aa Search Options Ei Model iol Cemenitious Models lf Dashboards Simulation Setti FE Build Mesh sashes E LXO_Control Time Monte Carlo Globais information ES Simulation_Control EE STADIUM_Control STADIUM_More_Optio EE ViewLXOResults ViewSTADIUMResults Mf Help T Specify model start time and duration and defin
30. the data locations in this template file 8 9 The DLL interface will use this template and the instructions file e g DLL dat to create an input file that will be used to run STADIUM and is placed in a realization folder in Runs folder described below The STADIUM folder also contains the mesh coordinate and element files required as input to STADIUM 3 The Mesh folder contains the data files used to define the computational grid and output files created from running the mesh generation program from the GoldSim interface Creating the mesh also generates files that can be used to view the grid using Tecplot Viewer and gnuplot and as a Visualization Tool Kit VTK graphics file suitable for viewing with VisIt and Paraview plotting software Mesh files formatted for use by STADIUM and Porflow are also created in this folder 4 The ORCHESTRA folder contains two batch files needed to run ORCHESTRA and duplicates of the folders containing the ORCHESTRA models to be run Selected files e g containing initial composition data and physical properties are updated by the DLL and copied to the appropriate ORCHESTRA directory for execution and then the results files are copied to the Runs directory described below for processing by GoldSim using the DLL WM2011 Conference February 27 March 3 2011 Phoenix AZ 5 The Runs folder contains subfolders where results from the simulation runs are stored The DLL automatically creates a sub
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