Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution.

Zapol, Peter (Argonne National Laboratory, Argonne, IL) ; Bourg, Ian (Lawrence Berkeley National Laboratories, Berkeley, CA) ; Criscenti, Louise Jacqueline ; Steefel, Carl I. (Lawrence Berkeley National Laboratories, Berkeley, CA) ; Schultz, Peter Andrew

Sandia National Laboratories

关键词: Diffusion;    Waste Forms;    Radioactive Wastes;    Dissolution;    Simulation;   

DOI  :  10.2172/1030400
RP-ID  :  SAND2011-8250
RP-ID  :  AC04-94AL85000
RP-ID  :  1030400

美国|英语

来源: UNT Digital Library

【 摘 要 】

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.