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- W1506769908 abstract "This report summarizes research performed for the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Subcontinuum and Upscaling Task. The work conducted focused on developing a roadmap to include molecular scale, mechanistic information in continuum-scale models of nuclear waste glass dissolution. This information is derived from molecular-scale modeling efforts that are validated through comparison with experimental data. In addition to developing a master plan to incorporate a subcontinuum mechanistic understanding of glass dissolution into continuum models, methods were developed to generate constitutive dissolution rate expressions from quantum calculations, force field models were selected to generate multicomponent glass structures and gel layers, classical molecular modeling was used to study diffusion through nanopores analogous to those in the interfacial gel layer, and a micro-continuum model (K{mu}C) was developed to study coupled diffusion and reaction at the glass-gel-solution interface." @default.
- W1506769908 created "2016-06-24" @default.
- W1506769908 creator A5004343247 @default.
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- W1506769908 creator A5043094968 @default.
- W1506769908 creator A5062965277 @default.
- W1506769908 creator A5086763052 @default.
- W1506769908 date "2011-10-01" @default.
- W1506769908 modified "2023-10-16" @default.
- W1506769908 title "Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution." @default.
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- W1506769908 doi "https://doi.org/10.2172/1030400" @default.
- W1506769908 hasPublicationYear "2011" @default.
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