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

Autor:	Ryuzo Takagi, Masahiko Matsumiya
Rok vydání:	2000
Předmět:	Molecular dynamics Ternary numeral system Chemistry Pair correlation Analytical chemistry General Physics and Astronomy Physical chemistry Physical and Theoretical Chemistry Mathematical Physics Ion Eutectic system
Zdroj:	Zeitschrift für Naturforschung A. 55:856-860
ISSN:	1865-7109 0932-0784
DOI:	10.1515/zna-2000-11-1203
Popis:	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 Cl- have also been calculated. The results allow to conclude that the self-exchange velocity of the cations become vCs < vK < vLi at xCs =0.1 and vLi < vK < vCs at xCs > 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 xCs ~ 0.3 - 0.4 in the molten LiCl-KCl eutectic system.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1de6f170ee330dfecda2906d95790b78 https://doi.org/10.1515/zna-2000-11-1203 Zobrazit plný text záznamu