Abstract
A revitalized interest in molten salt reactor technology has resulted in a concerted effort across US based national laboratories and universities to investigate and overcome the remaining scientific and engineering questions facing the industry. This report provides a detailed description of the atomistic modelling techniques that could be employed to investigate the atomic-level forces and behaviors governing salt chemistry and thermodynamics, and the corrosion of container materials in these systems. The molten salt environment is broken down into three unique regions in which atomic behaviors are governed by separate processes and forces. A discussion is given on how each region can be modelled using different computational methods. The objective of the models presented for each region is to understand and quantify the individual atom-to-atom forces driving corrosion processes and changes in salt chemistry. Once these fundamental mechanisms are better understood, larger models, which connect the regions, can be designed to investigate the long-term non-equilibrium behaviors exhibited by these molten salt systems. With a large enough computational effort, employing the modeling techniques discussed in this report to supplement experimental investigations, a greater understanding of the degradation of salt-facing structural materials can be gained, enabling more accurate lifetime prediction, greater safety and regulatory compliance, and faster material innovation.