A molecular dynamics simulation of the molten ternary system (Li, K, Cs)Cl

The self-exchange velocity (SEV) of neighboring unlike ions, has been evalu ated by molecular dynamics simulations of molten CsCl, (Li, K)Cl and (Li, K , Cs)Cl at 673 K. From the increase of the SEV's in the same order as the i nternal mobilities it is conjectured that there is a strong correlation bet ween these two properties. The pair correlation functions, and the self-dif fusion coefficients and the SEV's of Li+, K+, and Cs+ with reference to Cl- have also been calculated. The results allow to conclude that the self-exc hange velocity of the cations become V-cs < V-K < V-Li at X-Cs =0.1 and V-L i < V-K < V-Cs at X-Cs > 0.4. The sequence of the self-diffusion coefficien ts agrees with that of the SEV's. The results enable to conclude that it is possible to enrich Cs at up to re, approximate to 0.3 - 0.4 in the molten LiCl-KCl eutectic system.