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Integrated Tool Development for Used Fuel Disposition Natural System Evaluation – Integrated Tool Development for Used Fuel Disposition Natural System Evaluation – Phase I Report Prepared for U.S. Department of Energy Used Fuel Disposition Yifeng Wang & Teklu Hadgu Sandia National Laboratories Scott Painter, Dylan R. Harp & Shaoping Chu Los Alamos National Laboratory Thomas Wolery Lawrence Livermore National Laboratory Jim Houseworth Lawrence Berkeley National Laboratory September 28, 2012 FCRD-UFD-2012-000229 SAND2012-7073P DISCLAIMER This information was prepared as an account of work sponsored by an agency of the U.S. Government. Neither the U.S. Government nor any agency thereof, nor any of their employees, makes any warranty, expressed or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness, of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. References herein to any specific commercial product, process, or service by trade name, trade mark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the U.S. Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the U.S. Government or any agency thereof. Sandia 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‘s National Nuclear Security Administration under contract DE-AC04-94AL85000. Integrated Tool Development for UFD Natural System Evaluation 9/1/2012 iii Integrated Tool Development for UFD Natural System Evaluation iv 9/1/2012 Integrated Tool Development for UFD Natural System Evaluation 9/1/2012 v Executive Summary The natural barrier system (NBS) is an integral part of a geologic nuclear waste repository. From a generally accepted multiple barrier concept, each barrier is supposed to be utilized for its safety function independently to its optimal extent. In this sense the NBS needs to be evaluated and necessary research conducted to ensure its optimal safety function. As one of its main objectives, the natural system evaluation and tool development package will ensure that sufficient research will be conducted to fully exploit the credits that can be taken for the NBS. The work documented in this report is aimed to develop an integrated modeling framework that can be used for systematically analyzing the performance of a natural barrier system and identifying key factors that control the performance of the system. This framework is designed as an integrated tool for prioritization and programmatic decisions of UFDC natural system R&D activities, and it includes three key components: (1) detailed process models (with appropriate levels of fidelity) for flow field and radionuclide transport, (2) a probabilistic performance assessment capability, and (3) an associated technical database supporting model calculations. The integrated tool development for natural system evaluation adopts a phased approach. This report documents the results of phase I activities, which are focused on identifying relevant tools for subsystem analyses and performing preliminary demonstrations. Major FY12 accomplishments are summarized as follows: Two separate modeling frameworks were explored using different combinations of process simulators and performance assessment drivers: (1) PFLOTRAN + PEST and (2) FEHM + DAKOTA. Their preliminary application to flow and radionuclide transport in fractured granite and dolomite media was demonstrated using Monte-Carlo simulations. The potential application of a ―plug-and-play‖ concept, common data format, and high performance computing techniques were explored. Calibration-constrained uncertainty analyses were performed for a flow field in a hypothetical fractured granite medium using PFLOTRAN and PEST. The modeling frameworks were demonstrated to be able to incorporate or use real field data (transmissivity fields), the dual-porosity capability of transport code (FEHM), the high performance parallel computing capability of PA driver (DAKOTA), and the embedded LHS sampling and statistical analysis techniques (DAKOTA). A comprehensive review of thermodynamic data relevant to nuclear waste disposal was performed, and the related data gaps were identified, especially for layered aluminosilicates. A comprehensive literature survey and data compilation were performed for modeling the near- field thermal-hydrological-mechanical-chemical evolution of a clay repository and for modeling flow and radionuclide transport in a fractured granite medium. These data will be used to develop an appropriate data model for UFDC data management. Future work will include: Move the integrated tool development from phase I into phase II by merging the existing two separate modeling frameworks into a single integrated framework. Develop the capability to incorporate an advanced flow-transport model for fractured geologic media, such as a discrete fracture network (DFN) flow model, into the framework. Continue to explore and demonstrate the capability of model parameter estimation and uncertainty analyses using the established framework. Continue data collection and synthesis to establish a comprehensive technical database for natural system evaluation. Integrated Tool Development for UFD Natural System Evaluation vi 9/1/2012 Integrated Tool Development for UFD Natural System Evaluation 9/1/2012 vii Table of Contents 1.0 Development of Integrated Tools for UFD Natural System Evaluation: An 1 Introduction 1.1 Objectives 1 1.2 Technical Approach 2 1.3 Structure of This Report 3 1.4 Reference 4 2.0 Development of an Integrated Process Modeling Framework for 5 Performance Assessments of Natural Barrier Systems 2.1 Introduction 5 2.2 Design Considerations for a Next-Generation PA framework 5 2.2.1 Uncertainty and sensitivity analysis 6 2.2.2 File formats 8 2.3 Concept for a Generic Granitic Repository and Associated Assessment Framework 9 2.4 Tool Demonstration 11 2.4.1 Synthetic example 11 2.4.2 Workflow 13 2.4.3 Storage and organization 17 2.5 Example Assessment 17 2.6 Conclusions 25 2.7 References 26 3.0 Integrated Tool Development for Far-Field Radionuclide Transport in a Salt 28 Repository 3.1 Introduction 28 3.2 Generic Salt Repository and Model Setup 30 3.2.1 Description of FEHM Reservoir Simulator 30 3.2.2 Description of DAKOTA 31 3.2.4 Parallel version of DAKOTA-FEHM 32 3.3 Tool Demonstration 33 3.3.1 Flow simulations 34 3.3.2 Deterministic transport simulations 41 3.3.3 Probabilistic transport simulations 45 3.3.3.1 Simulations of iodine transport 46 3.3.3.2 Simulations of PU(IV) transport 52 3.3.3.3 Simulations of U(VI) transport 58 3.4 Summary 63 3.5 References 63 4.0 Disposal Systems Material Properties: Thermodynamic Data Collection and 65 Synthesis 4.1 Introduction 65 4.2 Uses of Thermodynamic Data in Repository Studies 66 4.3 Types of Thermodynamic Data 67 4.4 Issues with Thermodynamic Data: General 69 4.5 Sources of Thermodynamic Data 70 4.6 Data Gaps 71 Integrated Tool Development for UFD Natural System Evaluation viii 9/1/2012 4.7 A Key Data Issue: The Entropies of the Chemical Elements in Their Reference Forms 76 4.8 A Core Data Issue: Thermodynamic Data for Aluminosilicate Minerals 80 4.9 Data Management Requirements 82 4.10 Data Management Records 85 4.11 References 85 5.0 Compilation of Key Technical Data for the Evaluation of Generic Disposal 90 Environments 5.1 Introduction 90 5.2 Data for THMC Modeling of the Near Field of a Clay Repository 90 5.2.1 Hydrologic Model 91 5.2.2 Mechanical Model 93 5.2.3 Chemical Model 95 5.2.4 Thermal Model 102 5.2.5 Non-Environment-Specific Parameters 103 5.3 Data for Modeling Granite Far Field Flow and Transport 103 5.4 References 120 6.0 Summary and Future Work 125 Integrated Tool Development for UFD Natural System Evaluation 9/1/2012 1 1.0 Development of Integrated Tools for UFD Natural System Evaluation: An Introduction 1.1 Objectives The natural barrier system is an integral part of a geologic nuclear waste repository. Spatially, it extends from a so-called disturbed rock zone, created by mechanical, thermal and chemical perturbations due to underground excavation or waste emplacement, to the surrounding geologic media, and continues all the way to a specified repository boundary. The work package of natural system evaluation and tool development supports the following Used Fuel Disposition Campaign (UFDC) objectives (Nutt, 2011): 1. Develop a fundamental understanding of disposal system performance in a range of environments for potential wastes that could arise from future nuclear fuel cycle alternatives through theory, simulation, testing, and experimentation. 2. Develop a computational modeling capability for the performance of storage and disposal options for a range of fuel cycle alternatives, evolving from generic models to more robust models of performance assessment. From a well-accepted multiple barrier concept for waste repository safety, each barrier is to be independently utilized for its safety function to its optimal extent. In this sense the natural barrier needs to be evaluated and necessary research conducted to ensure its optimal safety function. From a repository design point of view, an appropriate balance must be maintained between the natural barrier system (NBS) and the engineered barrier system (EBS) in the contribution to the total system performance. In practice, there is a risk to place too much reliance on the engineered barrier while not fully taking credits for the natural system. Such practice often results in an overly conservative, very expensive EBS design. Thus, as one of its main objectives, the natural system evaluation and tool development package will ensure that sufficient research will be conducted to fully exploit the credits that can be taken for the NBS. In FY11, a detailed research plan was developed for the NBS evaluation and tool development (Wang, 2011). In that plan, a total of 27 key research topics were identified.
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