Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7965224 | Journal of Nuclear Materials | 2015 | 12 Pages |
Abstract
Molten salts technology is of significant interest for nuclear, solar, and other energy systems. In this work, first-principles molecular dynamics (FPMD) was used to model the solute behavior in eutectic LiCl-KCl and FLiBe (Li2BeF4) melts at 773Â K and 973Â K, respectively. The thermo-kinetic properties for solute systems such as the redox potential, solute diffusion coefficients and structural information surrounding the solute were predicted from FPMD modeling and the calculated properties are generally in agreement with the experiments. In particular, we formulate an approach to model redox energetics vs. chlorine (or fluorine) potential from first-principles approaches. This study develops approaches for, and demonstrates the capabilities of, FPMD to model solute properties in molten salts.
Keywords
Related Topics
Physical Sciences and Engineering
Energy
Nuclear Energy and Engineering
Authors
Hyo On Nam, Dane Morgan,