Estimation of the Enrichment of Cs in Molten Chloride and Fluoride Systems by Molecular Dynamics Simulation
Abstract For the pyrochemical reprocessing of spent metallic fuels in molten salt baths it is of importance to estimate the enrichment degree of Cs. A molecular dynamics simulation has been executed on molten (Li, Na, Cs)Cl at 900 K and (Li, Na, Cs)F at 925 K for various compositions in order to calculate the relative differences in the internal cation mobilities of Cs in molten LiCl-NaCl equimolar mixtures and the LiF-NaF eutectic. According to these results the self-exchange velocities of Li+, Na+ and Cs+ with respect to Cl- and F- have similar tendencies at each composition, and Cs can be enriched effectively up to xCs = 0.5 -0.6 in LiCl-NaCl melts. In addition, the sequence of the calculated self-diffusion coefficients for various compositions was in a fair agreement with that of the obtained self-exchange velocities.