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Mathematical Foundations for Nonlocal Interface Problems: Multiscale Simulations of Heterogeneous Materials (Final LDRD Report)

D'Elia, Marta; Bochev, Pavel; Foster, John E.; Glusa, Christian; Gulian, Mamikon; Gunzburger, Max; Trageser, Jeremy; Kuhlman, Kristopher L.; Martinez, Mario; Najm, Habib N.; Silling, Stewart; Tupek, Michael; Xu, Xiao

Nonlocal models provide a much-needed predictive capability for important Sandia mission applications, ranging from fracture mechanics for nuclear components to subsurface flow for nuclear waste disposal, where traditional partial differential equations (PDEs) models fail to capture effects due to long-range forces at the microscale and mesoscale. However, utilization of this capability is seriously compromised by the lack of a rigorous nonlocal interface theory, required for both application and efficient solution of nonlocal models. To unlock the full potential of nonlocal modeling we developed a mathematically rigorous and physically consistent interface theory and demonstrate its scope in mission-relevant exemplar problems.

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Advances in GDSA Framework Development and Process Model Integration

Mariner, Paul E.; Nole, Michael A.; Basurto, Eduardo; Berg, Timothy M.; Chang, Kyung W.; Debusschere, Bert J.; Eckert, Aubrey; Ebeida, Mohamed S.; Gross, Mike; Hammond, Glenn; Harvey, Jacob; Jordan, Spencer H.; Kuhlman, Kristopher L.; Laforce, Tara C.; Leone, Rosemary C.; Mclendon, William; Mills, Melissa M.; Park, Heeho D.; Bays, Nathan R.; Bays, Nathan R.; Seidl, D.T.; David, Sevougian; Stein, Emily; Swiler, Laura P.

The Spent Fuel and Waste Science and Technology (SFWST) Campaign of the U.S. Department of Energy (DOE) Office of Nuclear Energy (NE), Office of Spent Fuel & Waste Disposition (SFWD) is conducting research and development (R&D) on geologic disposal of spent nuclear fuel (SNF) and highlevel nuclear waste (HLW). A high priority for SFWST disposal R&D is to develop a disposal system modeling and analysis capability for evaluating disposal system performance for nuclear waste in geologic media. This report describes fiscal year (FY) 2020 advances of the Geologic Disposal Safety Assessment (GDSA) Framework and PFLOTRAN development groups of the SFWST Campaign. The common mission of these groups is to develop a geologic disposal system modeling capability for nuclear waste that can be used to probabilistically assess the performance of disposal options and generic sites. The capability is a framework called GDSA Framework that employs high-performance computing (HPC) capable codes PFLOTRAN and Dakota.

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