文献类型：期刊文献

英文题名：Effect of composition and temperature on microstructure and thermophysical properties of LiCl-CaCl2 molten salt based on machine learning potentials

作者：Xie, Yun[1,2];Bu, Min[1,2];Zhang, Ye[1,2];Lu, Guimin[1,2]

机构：[1]East China Univ Sci & Technol, Joint Int Lab Potassium & Lithium Strateg Resource, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Natl Engn Res Ctr Integrated Utilizat Salt Lake Re, Shanghai 200237, Peoples R China

年份：2023

卷号：383

外文期刊名：JOURNAL OF MOLECULAR LIQUIDS

收录：;EI(收录号：20232214159093);WOS:【SCI-EXPANDED(收录号:WOS:001007146700001)】；

基金：The authors acknowledge the financial support from the National Natural Science Foundation of China (Grant U20A20147) .

语种：英文

外文关键词：LiCl-CaCl2 molten salt; Machine learning potential molecular; dynamics simulations; Local structure; Thermophysical properties

摘要：LiCl-CaCl2 molten salt is a promising candidate for storing and converting energy and capturing CO2. The ma-chine learning potential molecular dynamics simulations have high efficiency and accuracy and can overcome the disadvantages of classical molecular dynamics simulations and first-principles molecular dynamics simula-tions. Therefore, this study applied machine learning potential molecular dynamics simulations to investigate the microstructure change and thermophysical properties of LiCl-CaCl2 molten salt in response to temperature and composition. Partial radial distribution function, coordination number distribution, and angular distribution function were used for microstructural analysis. It is found that the local structure of LiCl-CaCl2 molten salt hardly changed with temperature rise. However, it suffered from serious octahedral distortion with the increased CaCl2 content from 20% to 80%. Thermophysical properties of LiCl-CaCl2 molten salt were systematically analyzed, including density, self-diffusion coefficient, shear viscosity, electrical conductivity, thermal expansion coefficient, and specific heat capacity. The relationships between properties and temperature or CaCl2 mole fraction were fitted. In conclusion, this study can provide a novel and efficient approach to investigating molten salt in-depth and enrich the data of fundamental properties of LiCl-CaCl2 molten salt.