Fmm Neams Project Report/ Sand Report 2010-6707p Upscaling Atomistic Mechanisms to Continuum Models for Nuclear Waste Glass Dissolution September 2010

The aim of this report is to extend understanding and capability for linking atomistic understanding of glass corrosion mechanisms to continuum models of reaction and transport in the subsurface environment. The focus of this report is on aluminosilicate glass dissolution supported by studies on natural aluminosilicate minerals which exhibit similar corrosion properties. The ultimate objectives of this report and section three of the gap analysis report concurrently written for the NEAMS IPSC program (Arguello et al. 2010, Nuclear Energy Advanced Modeling and Simulation (NEAMS) Waste Integrated Performance and Safety Codes (IPSC): FY10 Development and Integration) are to discover the challenges in connecting atomistic scale information to continuum models. This report focuses predominantly on defining the gaps and potential links between scales for chemical processes.