文献类型：期刊文献

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

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

机构：[1]East China Univ Sci & Technol, Sch Resources & Environm Engn, Shanghai 200237, 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：75

起止页码：78

外文期刊名：JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY

收录：;EI(收录号：20204609483766);WOS:【SCI-EXPANDED(收录号:WOS:000640021600009)】；

基金：The authors acknowledge the financial support provided by the National Natural Science Foundation of China (Grant U1407202 and Grant U1407126). The authors thank Haiou Ni, who provided support on software installation, including the DeePMD-kit and the LAMMPs. The authors also thank Gechuanqi Pan for many inspired discussions on MD simulations.

语种：英文

外文关键词：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. (C) 2021 Elsevier B.V. All rights reserved.