A Molecular Dynamics Simulation of the Molten Ternary System (Li, K, Cs)Cl

Abstract

The self-exchange velocity (SEV) of neighboring unlike ions, has been evaluated by molecular dynamics simulations of molten CsCl, (Li, K)C1 and (Li, K, Cs)Cl at 673 K. From the increase of the SEV's in the same order as the internal mobilities it is conjectured that there is a strong correlation between these two properties. The pair correlation functions, and the self-diffusion coefficients and the SEV's of Li + , K + , and Cs + with reference to CP have also been calculated. The results allow to conclude that the self-exchange velocity of the cations become v Cs < v K < v Li at x Cs =0.1 and v Li < v K < v Cs at x Cs > 0.4. The sequence of the self-diffusion coefficients agrees with that of the SEV's. The results enable to conclude that it is possible to enrich Cs at up to JC Cs ~ 0.3 -0.4 in the molten LiCl-KCl eutectic system.

Electrical Conductivity of LiCl–KCl–CsCl Melts

“…The activation energy of electrical conductance of their mixture has a significantly higher value, which indicates the important role of temperature and ionic structures of melt on electrical conductance. According to the molecular dynamics simulation of the molten ternary system (Li, K, Cs) Cl from Matsumiya, when x Cs is lower than 0.4, the self-exchange velocity (SEV) of Cs + is lower than the other two cations in the tested melts. On the other hand, the molar volume of the LiCl–KCl–CsCl melts and the average Cl – –Cl – distance increases with increasing content of CsCl.…”

Electrical Conductivity and Molar Volume of (LiCl-KCl)eut.–CsCl Molten Mixtures

“…This affects significantly the mobility of cations: the mobility of smaller ions decreases significantly and the mobility of larger cations increases. As a result, in a wide concentration range, the mobility of larger ions is even greater than that of smaller cations (Chemla effect). ,,− …”