文献类型：期刊文献

英文题名：Molecular Dynamics Simulations of the Local Structures and Transport Coefficients of Molten Alkali Chlorides

作者：Wang, Jia[1,2];Sun, Ze[2];Lu, Guimin[1,2];Yu, Jianguo[2]

机构：[1]E China Univ Sci & Technol, Sch Mech & Power Engn, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, Natl Engn Res Ctr Integrated Utilizat Salt Lake R, Shanghai 200237, Peoples R China

年份：2014

卷号：118

期号：34

起止页码：10196

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY B

收录：;EI(收录号：20143618143169);WOS:【SCI-EXPANDED(收录号:WOS:000341121800019)】；

基金：We acknowledge the financial support provided by the National Natural Science Foundation of China (Grant 21206038), the Specialized Research Fund for the Doctoral Program of Higher Education (New Teachers) (Grant 20120074120014), and the Fundamental Research Funds for the Central Universities.

语种：英文

外文关键词：Molecular dynamics - Temperature distribution - Lithium compounds - Crystal structure - Diffusion in liquids - Angular distribution - Cesium compounds - Thermal conductivity

摘要：Systematic results from molecular dynamics simulations of molten alkali chlorides (Ad) serials are presented in detail in this paper. The effects of temperature and cationic size on the structures and transport properties of molten salts have been investigated and analyzed. The local structures of molten ACl have been studied via the analysis of radial distribution functions and angular distribution functions. The coordination number of ACl decreases when ACl melts from solid and increases as cationic radius increases. Molten LiCl takes a distorted tetrahedral complex as the microconfiguration, while other melts have the tendency to keep the original local structure of the corresponding crystal. Temperature has no significant effect on the local structures of molten ACls. The results also show that the Tosi-Fumi potential predicts positive temperature dependences for self-diffusion coefficients and ionic conductivity, and negative temperature dependences for both viscosity and thermal conductivity of molten ACls. Ionic diffusivity decreases as cationic radius increases from LiCl to CsCl. The simulation results are in agreement with the experimental data available in the literature.