文献类型：期刊文献

中文题名：Theoretical prediction on the local structure and transport properties of molten alkali chlorides by deep potentials

作者：Wenshuo Liang[1,2];Guimin Lu[1,2];Jianguo Yu[1,2]

机构：[1]School of Resources and Environmental Engineering,East China University of Science and Technology,Shanghai,200237,China;[2]National Engineering Research Center for Integrated Utilization of Salt Lake Resource,East China University of Science and Technology,Shanghai,200237,China

年份：2021

期号：16

起止页码：78

中文期刊名：Journal of Materials Science & Technology

外文期刊名：材料科学技术（英文版）

收录：CSTPCD;;Scopus;CSCD:【CSCD2021_2022】；PubMed;

基金：the financial support provided by the National Natural Science Foundation of China(Grant U1407202 and Grant U1407126)。

语种：英文

中文关键词：Deep potentials;Molecular dynamics simulations;Alkali chlorides;Local structure;Transport properties

摘要：In this work,the local structure and transport properties of three typical alkali chlorides(LiCl,NaCl,and KCl)were investigated by our newly trained deep potentials(DPs).We extracted datasets from ab initio molecular dynamics(AIMD)calculations and used these to train and validate the DPs.Large-scale and long-time molecular dynamics simulations were performed over a wider range of temperatures than AIMD to confirm the reliability and generality of the DPs.We demonstrated that the generated DPs can serve as a powerful tool for simulating alkali chlorides;the DPs also provide results with accuracy that is comparable to that of AIMD and efficiency that is similar to that of empirical potentials.The partial radial distribution functions and angle distribution functions predicted using the DPs are in close agreement with those derived from AIMD.The estimated densities,self-diffusion coefficients,shear viscosities,and electrical conductivities also matched well with the AIMD and experimental data.This work provides confidence that DPs can be used to explore other systems,including mixtures of chlorides or entirely different salts.