文献类型：期刊文献

英文题名：Insights into the LaCl3-regulated microstructure and transport properties of oxygen-contaminated MgCl2 molten salt via machine learning

作者：Xie, Yun[1];Zhang, Hao[1];Lu, Guimin[1]

机构：[1]East China Univ Sci & Technol, State Environm Protect Key Lab Environm Risk Asses, Shanghai 200237, Peoples R China

年份：2026

卷号：296

外文期刊名：SOLAR ENERGY MATERIALS AND SOLAR CELLS

收录：;EI(收录号：20254619483240);WOS:【SCI-EXPANDED(收录号:WOS:001619463100005)】；

基金：The authors acknowledge the financial support from the National Natural Science Foundation of China (Grant U24A20560) .

语种：英文

外文关键词：LaCl3; Oxygen-containing MgCl 2 molten salt; Structure and property; Machine learning

摘要：MgCl2-based molten salts have long suffered from the detrimental effects of oxygen impurity in both next-generation concentrated solar power (CSP) systems and magnesium electrolysis process. Trace O2-ions strongly coordinate with Mg2+ to form MgO, which leads to cathode passivation, sludge formation, reduced product quality, and decreased current efficiency. In this study, deep potential molecular dynamics simulations are employed for the first time to elucidate the mechanistic role of LaCl3 additive in modulating the microstructure and transport properties of oxygen-containing MgCl2 molten salt. The diminished intensity of the first peak in the Mg-O radial distribution function, together with the reduced coordination number of Mg around O, suggests that La3+ weakens Mg-O interaction. Due to its high charge density, La3+ preferentially coordinates with O2-, thereby modifying the local oxygen environment. The addition of LaCl3 increases the density and shear viscosity of the system while lowering its ionic conductivity. Furthermore, the temperature dependence of key properties is clarified: density and shear viscosity decrease with rising temperature, whereas ion self-diffusion coefficient and ionic conductivity increase. Machine learning molecular dynamics simulations thus provide a powerful framework for revealing the role of LaCl3 in oxygen-containing MgCl2 molten salt, offering theoretical guidance for extending the service life of molten salts in energy-related applications and reducing the energy consumption of magnesium electrolysis.