Molecular Dynamics Simulations of the Local Structures and Transport Coefficients of Molten Alkali Chlorides
作者： Jia Wang , Ze Sun , Guimin Lu , Jianguo Yu
DOI: 10.1021/JP5050332
关键词: Molecular dynamics 、 Inorganic chemistry 、 Crystal 、 Ionic conductivity 、 Thermal diffusivity 、 Viscosity 、 Thermodynamics 、 Negative temperature 、 Ionic bonding 、 Thermal conductivity 、 Chemistry
摘要: Systematic results from molecular dynamics simulations of molten alkali chlorides (ACl) serials are presented in detail this paper. The effects temperature and cationic size on the structures transport properties salts have been investigated analyzed. local ACl studied via analysis radial distribution functions angular functions. coordination number decreases when melts solid increases as radius increases. Molten LiCl takes a distorted tetrahedral complex microconfiguration, while other tendency to keep original structure corresponding crystal. Temperature has no significant effect ACls. also show that Tosi-Fumi potential predicts positive dependences for self-diffusion coefficients ionic conductivity, negative both viscosity thermal conductivity Ionic diffusivity CsCl. simulation agreement with experimental data available literature.
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