Nuclear Energy Advanced Modeling And Simulation (NEAMS .
SANDIA REPORTSAND2011-0845Unlimited ReleaseFebruary 2011Nuclear Energy Advanced Modeling andSimulation (NEAMS) Waste IntegratedPerformance and Safety Codes (IPSC):FY10 Development and IntegrationGeoff Freeze, J. Guadalupe Argüello, Julie Bouchard, Louise Criscenti,Thomas Dewers, H. Carter Edwards, David Sassani, Peter A. Schultz, and Yifeng WangPrepared bySandia National LaboratoriesAlbuquerque, New Mexico 87185 and Livermore, California 94550Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation,a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy’sNational Nuclear Security Administration under Contract DE-AC04-94AL85000.Approved for public release; further dissemination unlimited.
Issued by Sandia National Laboratories, operated for the United States Department of Energyby Sandia Corporation.NOTICE: This report was prepared as an account of work sponsored by an agency of theUnited States Government. Neither the United States Government, nor any agency thereof,nor any of their employees, nor any of their contractors, subcontractors, or their employees,make any warranty, express or implied, or assume any legal liability or responsibility for theaccuracy, completeness, or usefulness of any information, apparatus, product, or processdisclosed, or represent that its use would not infringe privately owned rights. Reference hereinto any specific commercial product, process, or service by trade name, trademark,manufacturer, or otherwise, does not necessarily constitute or imply its endorsement,recommendation, or favoring by the United States Government, any agency thereof, or any oftheir contractors or subcontractors. The views and opinions expressed herein do notnecessarily state or reflect those of the United States Government, any agency thereof, or anyof their contractors.Printed in the United States of America. This report has been reproduced directly from the bestavailable copy.Available to DOE and DOE contractors fromU.S. Department of EnergyOffice of Scientific and Technical InformationP.O. Box 62Oak Ridge, TN 37831Telephone:Facsimile:E-Mail:Online ordering:(865) 576-8401(865) /bridgeAvailable to the public fromU.S. Department of CommerceNational Technical Information Service5285 Port Royal Rd.Springfield, VA 22161Telephone:Facsimile:E-Mail:Online order:(800) 553-6847(703) v/help/ordermethods.asp?loc 7-4-0#onlineii
SAND2011-0845Unlimited ReleaseFebruary 2011Nuclear Energy Advanced Modeling andSimulation (NEAMS) Waste IntegratedPerformance and Safety Codes (IPSC):FY10 Development and IntegrationGeoff Freeze, J. Guadalupe Argüello, Julie Bouchard, Louise Criscenti,Thomas Dewers, H. Carter Edwards, David Sassani, Peter A. Schultz, and Yifeng WangSandia National LaboratoriesP.O. Box 5800Albuquerque, New Mexico 87185-MS1369AbstractThis report describes the progress in fiscal year 2010 in developing the Waste IntegratedPerformance and Safety Codes (IPSC) in support of the U.S. Department of Energy (DOE)Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign. The goalof the Waste IPSC is to develop an integrated suite of computational modeling and simulationcapabilities to quantitatively assess the long-term performance of waste forms in the engineeredand geologic environments of a radioactive waste storage or disposal system. The Waste IPSCwill provide this simulation capability (1) for a range of disposal concepts, waste form types,engineered repository designs, and geologic settings, (2) for a range of time scales and distances,(3) with appropriate consideration of the inherent uncertainties, and (4) in accordance with robustverification, validation, and software quality requirements.Waste IPSC activities in fiscal year 2010 focused on specifying a challenge problem todemonstrate proof of concept, developing a verification and validation plan, and performing aninitial gap analyses to identify candidate codes and tools to support the development andintegration of the Waste IPSC. The current Waste IPSC strategy is to acquire and integrate thenecessary Waste IPSC capabilities wherever feasible, and develop only those capabilities thatcannot be acquired or suitably integrated, verified, or validated. This year-end progress reportdocuments the FY10 status of acquisition, development, and integration of thermal-hydrologicchemical-mechanical (THCM) code capabilities, frameworks, and enabling tools andinfrastructure.iii
ACKNOWLEDGEMENTSThis work was supported by the U.S. Department of Energy, Office of Nuclear Energy, FuelCycle Research and Development Program, Advanced Modeling and Simulation Campaign.Charles Bryan supported the THCM code capability gap analysis by compiling the list ofpotentially relevant codes in Appendix A. Helpful review comments were provided by PatBrady.iv
CONTENTS1. INTRODUCTION. 11.1. Waste IPSC Overview . 12. WASTE IPSC TECHNICAL SCOPE . 33. CHARACTERIZATION OF SUB-CONTINUUM PROCESSES . 93.1. Overview of Glass Waste Form Dissolution . 103.1.1. Repository Settings – Why and When Glass Waste Form Dissolution isImportant . 103.1.2. Context of Glass Degradation . 113.1.3. Current Understanding and Gap Identification . 153.2. Continuum-Scale Rate Models for Glass Dissolution . 203.2.1. Overview of Kinetic Dissolution Rate Expressions. 203.2.2. Quantification of Rate Law Parameters . 233.3. Molecular-Level Studies of Dissolution . 243.3.1. Determination of Reaction Mechanisms . 243.3.2. Quantum Mechanics Cluster Calculations . 253.3.3. Classical Molecular Dynamics (MD) Models . 313.3.4. Kinetic Monte Carlo (MC) Models for Dissolution . 333.3.5. Stochastic Monte Carlo (MC) Models for Dissolution . 333.3.6. Modeling Mesoscale Effects on Glass . 423.3.7. Experimental Validation of Molecular Models . 443.3.8. Summary of Gaps in Upscaling Dissolution Processes . 463.4. Verification, Validation, and Uncertainty Quantification. 473.4.1. Practices for Sub-Continuum-Scale Modeling . 473.4.2. Upscaling with Propagating Uncertainties. 483.4.3. Validation Issues . 483.4.4. Evidence Management . 493.5. Summary of Glass Waste Form Dissolution Modeling . 494. MODELING AND SIMULATION OF CONTINUUM PROCESSES . 534.1. Thermal-Hydrologic-Chemical Processes and Code Capabilities . 534.1.1. Thermal Modeling . 534.1.2. Hydrologic Modeling . 544.1.3. Multicomponent Multiphase Reactive-Transport Modeling . 554.2. Mechanical Processes and Code Capabilities . 654.2.1. Governing Mechanical Equations . 654.2.2. Mechanical Modeling . 674.3. Preliminary Gap Analysis of THCM Code Capabilities. 67v
CONTENTS (cont.)5. FRAMEWORKS AND INFRASTRUCTURE. 735.1. Enabling Infrastructure and Foundational Services . 735.1.1. Configuration Management . 745.1.2. Requirements Management . 745.1.3. Project Management . 755.2. Analysis Workflow Framework . 755.2.1. Plan for Gap Analysis, Acquisition, and Development . 755.2.2. Potential Collaborators. 765.2.3. Framework Components Needs and Goals . 775.2.4. Survey of Existing Solutions . 846. SUMMARY . 877. REFERENCES . 89APPENDIX A: REACTIVE TRANSPORT CODES . 1vi
FIGURESFigure 2-1. Components of a generic disposal system. . 4Figure 3-1. Schematic of Initial Attack Stage. 13Figure 3-2. Schematic of Evolution Stage. . 13Figure 3-3. Schematic of Maturation Stage. . 14Figure 3-4. Time dependent alteration rate and extent for glass degradation. . 15Figure 3-5. Schematic showing the compositional profiles through the layers on the glasssurface. . 16Figure 3-6. Schematic diagram of the processes occurring within the passivating reactiveinterphase (PRI). . 17Figure 3-7. Time and length scales of geochemical modeling. . 20Figure 3-8. Energy profile (kJ/mol) of the Si-O-Si hydrolysis reaction along the reactioncoordinates for the protonated, neutral, and deprotonated species. . 28Figure 3-9. Schematic of the Al-Obr-Si surface site in (a) protonated, (b) neutral, and(c) deprotonated states. . 29Figure 3-10. Flowchart for steps involved in the stepwise dissolution algorithm. . 35Figure 3-11. Simplified model of a dissolving feldspar surface. . 39Figure 5-1. Flow of modeling and simulation capabilities from Development . 73vii
TABLESTable 2-1. Groupings of Potential Waste Form Types . 3Table 2-2. Groupings of Potential Disposal Concepts and Geologic Settings . 4Table 5-1. Enabling Infrastructure – Tool Identification and Gap Analysis . 74viii
Qatomic force microscopyAdvanced Simulation and ComputingAdvanced Simulation Capability for Environmental Managementcross-polarization magic-angle spinningCapability TransferU.S. Department of EnergyEngineered Barrier SystemEnabling Computational Technologiesfeature, event, and processfiscal yearFundamental Methods and Modelsgreater than class C wastehigh-level wastehigh performance computinghigh-temperature gas-cooled reactorIntegrated Safety and Performance CodesLatin hypercube samplinglower than high-level wasteMonte Carlomolecular dynamicsmulti-mechanism deformation coupled fracturemolecular orbital-transition state theorymassively parallel processingNuclear EnergyNuclear Energy Advanced Modeling and Simulationnuclear magnetic resonanceordinary differential equationperformance assessmentpartial differential equationpassivating reactive interphasereactive interfacescanning electron microscopySequential iterative approachsecondary ion mass spectrometrySequential non-iterative approachSandia National ical-mechanical-biological-radiologicaltransition state theoryUsed Fuel Dispositionused nuclear fueluncertainty quantificationix
ACRONYMS (cont.)V&VVSIVUWIPPXPSYMPverification and validationvertical scanning interferometryVerification and Validation and Uncertainty QuantificationWaste Isolation Pilot PlantX-ray photoelectron spectroscopyYucca Mountain Projectx
1. INTRODUCTIONThe U.S. Department of Energy (DOE) Office of Nuclear Energy (NE) Advanced Modeling andSimulation Campaign co-ordinates the development of Integrated Performance and Safety Codes(IPSCs) in four technical areas: Fuels; Reactors; Safeguards and Separations; and Waste. Withinthe DOE-NE Advanced Modeling and Simulation (NEAMS) Campaign, these four IPSCs aresupported by four cross-cutting elements: Fundamental Methods and Models (FMM),Verification and Validation and Uncertainty Quantification (VU), Enabling ComputationalTechnologies (ECT), and Capability Transfer (CT). The goal of the NEAMS Waste IPSC is todevelop an integrated suite of computational modeling and simulation capabilities toquantitatively assess the long-term performance of waste forms in the engineered and geologicenvironments of a radioactive waste storage or disposal system. The Waste IPSC will providethis simulation capability (1) for a range of disposal concepts, waste form types, engineeredrepository designs, and geologic settings, (2) for a range of time scales and distances, (3) withappropriate consideration of the inherent uncertainties, and (4) in accordance with robustverification, validation, and software quality requirements.In fiscal year 2010 (FY10), activities within the Waste IPSC included: (1) specification of achallenge problem and associated milestones to demonstrate proof of concept; (2) developmentof a verification and validation (V&V) plan; (3) initial development and integration of thermalhydrologic-chemical-mechanical (THCM) code capabilities; and (4) initial development andintegration of frameworks and enabling tools/infrastructure. These activities build upon theWaste IPSC system design specifications outlined in SNL (2009). The challenge problemspecifications are documented in Freeze et al. (2010) and the V&V plan is documented inEdwards et al. (2010). This report describes the progress in FY10 in the other two activities, thedevelopment and integration of (a) THCM code capabilities, and (b) frameworks and enablingtools and infrastructure.The current Waste IPSC strategy is to acquire and integrate the necessary Waste IPSCcapabilities wherever feasible, and develop only those capabilities that cannot be acquired orsuitably integrated, verified, or validated. The development of the Waste IPSC will be aniterative process over the multi-year duration of the project. Further development and integrationof code capabilities, frameworks, and tools will be documented in future reports.1.1. Waste IPSC OverviewThe overarching goal of the Waste IPSC is to develop an integrated suite of modeling andsimulation capabilities to quantitatively assess the long-term performance of waste forms in theengineered and geologic environments of a radioactive waste storage or disposal system (SNL2009, Section 1). This requires the simulation of the coupled adiological (THCMBR) processes that govern radionuclide (or otherhazardous constituent) movement from the waste forms through the engineered components andthe geosphere for a range of alternative disposal system designs (e.g., disposal concept, wasteemplacement geometry, waste form type, engineered component designs, geologic setting) andconditions (e.g., saturated vs. unsaturated flow, boiling vs. non-boiling temperature, reducing vs.1
oxidizing chemistry). Accurate simulation of a disposal system requires modeling the coupledTHCMBR processes over a broad range of time scales (nanoseconds to millions of years) anddistances (angstroms to kilometers). The broad range of time scales and distances furtherrequires the application of uncertainty quantification (UQ) techniques to the models and theirinputs.To achieve these goals, the Waste IPSC will incorporate three levels of model fidelity:constitutive relationships derived from mechanistic sub-continuum processes; high-fidelitycontinuum models; and moderate-fidelity performance assessment (PA) continuum models. Theintegration of modeling and simulation capabilities at these three levels of fidelity will derivefrom a combination of existing code acquisition and new code development. These multifidelity modeling and simulation capabilities must be supported by efficient frameworks andenabling tools/infrastructure, also derived from a combination of existing and new codes. WasteIPSC technical requirements are described in Freeze et al. (2010, Section 2), use cases areidentified in SNL (2009, Section 5) and Freeze et al (2010, Section 3), and computationalrequirements are outlined in Edwards et al. (2010, Sections 3 through 6).The remainder of this report describes the current (FY10) status of the development andintegration of (1) THCM1 code capabilities and (2) frameworks codes and enabling tools andinfrastructure. The development and integration activities to date have primarily focused on gapanalyses to identify whether or not capabilities of existing codes meet the technical andcomputational requirements and to identify where new code development may be necessary.Section 2 summarizes the scope of the Waste IPSC to provide the technical requirements for thecode identification and gap analysis. Section 3 describes the progress in characterizing subcontinuum processes. Section 4 describes the progress in identifying applicable codes, andassociated gaps, for the high-fidelity-scale and PA-scale continuum models. Section 5summarizes the Waste IPSC computational requirements describes the progress in identifyingapplicable codes, and associated gaps, for the frameworks and infrastructure. Section 6summarizes the overall Waste IPSC progress to date.The Waste IPSC gap analysis is a continuin
Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign. The goal of the Waste IPSC is to develop an integrated suite of computational modeling and simulation capabilities to quantitatively assess the long-term performance of waste forms in the engineered and geologic en
3. The Role of Nuclear in Energy System Decarbonisation 13 3.1. Energy from Nuclear Fission 14 3.2. Cost Competitiveness of Energy from Nuclear 17 Energy from Nuclear to Support Decarbonisation of Electricity 21 3.3.1. Energy from Nuclear to Provide Mid-Merit Electricity 21 3.4. Energy from Nuclear for Heat, Hydrogen and Synthetic Fuels 22 3.4 .
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