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

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 co mpositions in order to investigate the electric properties, i.e. the self-d iffusion coefficient, the self-exchange velocity and the relative differenc es 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-diff usion coefficients and self-exchange velocities of Li+, Na+, K+ and Cs+ wit h reference to Cl- and F- become almost similar tendencies for each composi tion. We found it possible to enrich at up to x(Cs) = 0.4 similar to 0.5 in molten LiCl-NaCl-KCl eutectic and in FLINAK melts as well as LiCl-KCl equi molar mixtures. (C) 2001 Elsevier Science Ltd. All rights reserved.