A molecular dynamics simulation of the electric properties in molten chloride and fluoride quaternary systems

Abstract

The molecular dynamics simulation has been carried out on molten quaternary systems (Li, Na, K, Cs)Cl and (Li, Na, K, Cs)F at 973 K for the various compositions in order to investigate the electric properties, i.e. the self-diffusion coefficient, the self-exchange velocity and the relative differences in the internal cation mobilities of Cs in molten LiCl–NaCl–KCl eutectic and in FLINAK melts. These results allow us to conclude that the self-diffusion coefficients and self-exchange velocities of Li +, Na +, K + and Cs + with reference to Cl − and F − become almost similar tendencies for each composition. We found it possible to enrich at up to x Cs=0.4∼0.5 in molten LiCl–NaCl–KCl eutectic and in FLINAK melts as well as LiCl–KCl equimolar mixtures.