文献类型：期刊文献

英文题名：Prediction on local structure and properties of LiCl-KCl-AlCl3 ternary molten salt with deep learning potential

作者：Bu, Min[1,2,3];Feng, Taixi[2,3];Lu, Guimin[1,2,3]

机构：[1]East China Univ Sci & Technol, Sch Resources & Environm Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Minist Educ Resource, Engn Res Ctr Resources Proc Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Joint Int Lab Potassium & Lithium Strateg Resource, Shanghai 200237, Peoples R China

年份：2023

卷号：375

外文期刊名：JOURNAL OF MOLECULAR LIQUIDS

收录：;EI(收录号：20230613567640);WOS:【SCI-EXPANDED(收录号:WOS:000931102600001)】；

基金：Acknowledgments We acknowledge the financial support provided by the National Natural Science Foundation of China (Grant U20A20147) .

语种：英文

外文关键词：Al-Li alloy; Deep potential; LiCl-KCl-AlCl 3 molten salt; Local structure and properties

摘要：LiCl-KCl-AlCl3 molten salt is the main electrolyte for Al-Li alloys electrolysis. It's beneficial for the elec-trolyte optimization to have a deeply understand to the local structure and properties of LiCl-KCl-AlCl3 molten salt. Deep potential molecular dynamics simulations were applied in this study, which can bal-ance efficiency and accuracy of the calculations. A deep potential model for LiCl-KCl-AlCl3 molten salt was trained to predict the local structure and properties of LiCl-KCl-AlCl3 molten salt. The structure and properties with temperature were analyzed. The structure information includes the partial radial dis-tribution functions and coordination number distribution; the properties consist of density, self-diffusion coefficient, viscosity, ionic conductivity, thermal expansion coefficient and heat capacity. The structure analysis shows that due to the strong and stable covalent bond between Al-Cl ion pairs, the increase of temperature has no obvious effect on the coordination structure of Al3+ and Cl-. For K-Cl and Li-Cl ion pairs, as the temperature increases, the connection between the anion and cation clusters weakens, and the overall structure of the molten salt tends to be loose, so the density and shear viscosity of the LiCl-KCl-AlCl3 molten salt decrease with the increase of temperature, the self-diffusion coefficient and ionic conductivity increase with increasing temperature, and the thermal expansion coefficient increases with increasing temperature. The variation of the self-diffusion coefficient, shear viscosity and ionic con-ductivity with temperature follows the Arrhenius rule. Moreover, this work provides an effective and accurate way to explore other molten salts. (c) 2022 Elsevier B.V. All rights reserved.