文献类型：期刊文献

英文题名：Ionic Conductivities of Molten Alkali Metal Chloride Binary Systems by Equilibrium Molecular Dynamics Simulation: Composition and Temperature Dependence

作者：Wang, Jia[1];Liu, Cheng-Lin[2]

机构：[1]Suzhou Inst Ind Technol, Dept Precis Mfg Engn, Suzhou 215104, Peoples R China;[2]East China Univ Sci & Technol, Natl Engn Res Ctr Integrated Utilizat Salt Lake R, Shanghai 200237, Peoples R China

年份：2021

卷号：27

期号：3

起止页码：255

外文期刊名：MATERIALS SCIENCE-MEDZIAGOTYRA

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000687886200001)】；

基金：This work was supported by the [National Natural Science Foundation Project of China Youth Found #1] under Grant [number 51504099]; [Enterprise Practice & Training Project for Young Teachers in Higher Vocational Colleges in Jiangsu Province #2] under Grant [number 2020QYSJ093]; and the [Research Start-up Funding of Suzhou Institute of Industrial Technology #3] under Grant [number 2019kyqd006].

语种：英文

外文关键词：ionic conductivity; equilibrium molecular dynamics simulation; molten alkali metal chlorides

摘要：Conductivity of molten alkali metal chlorides is the foundation of molten-salt electrolysis process. In the study, equilibrium molecular dynamics was performed to investigate the ionic conductivities of the molten alkali metal chloride binary systems. The calculated values were in good agreement with the experimental results. Simple databases for conductivity have been built based on the verified algorithm. Mathematic expressions of conductivity vs. temperature & composition have also been obtained according to calculated data. Ionic conductivities of these melts exhibited positive dependences on temperature. Adding a smaller alkali metal cation into molten alkali chlorides could improve the conductive performance. With the gradual addition of LiCl, ionic conductivities of molten LiCl-NaCl, LiCl-KCl, LiCl-RbCl, and LiCl-CsCl all increased monotonously. The conductivities of molten NaCl-KCl, NaCl-RbCl, and NaCl-CsCl also increased with the continuous addition of NaCl. The improvement effects of LiCl on ionic conductivities of molten KCl, RbCl, and CsCl are more significant than those of NaCl.