当前位置: X-MOL 学术J. Chem. Theory Comput. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Deep Learning Potential Assisted Prediction of Local Structure and Thermophysical Properties of the SrCl2–KCl–MgCl2 Melt
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2024-08-28 , DOI: 10.1021/acs.jctc.4c00824
Jia Zhao 1, 2 , Taixi Feng 1, 2 , Guimin Lu 1, 2
Affiliation  

The local structure and thermophysical properties of SrCl2–KCl–MgCl2 melt were revealed by deep potential molecular dynamicsdriven by machine learning to facilitate the development of molten salt electrolytic Mg–Sr alloys. The short- and intermediate-range order of the SrCl2–KCl–MgCl2 melts was explored through radial distribution functions and structure factors, respectively, and their component and temperature dependence were discussed comprehensively. In the MgCl2-rich system, the intermediate-range order is more pronounced, and its evolution with temperature exhibits a non-Debye–Waller behavior. Mg–Cl is dominated by 4,5 coordination and Sr–Cl by 6,7 coordination, and their coordination geometries exhibit distorted octahedra and distorted pentagonal bipyramids, respectively. A database of thermophysical properties of SrCl2–KCl–MgCl2 melts, including density, self-diffusion coefficient, viscosity, and ionic conductivity, was thus developed, covering the temperature range from 873 to 1173 K.

中文翻译:


深度学习势辅助预测 SrCl2–KCl–MgCl2 熔体的局部结构和热物理性质



通过机器学习驱动的深势分子动力学揭示了SrCl 2 –KCl-MgCl 2熔体的局部结构和热物理性质,以促进熔盐电解Mg-Sr合金的开发。分别通过径向分布函数和结构因素探索了SrCl 2 -KCl-MgCl 2熔体的短程有序和中程有序,并全面讨论了它们的成分和温度依赖性。在富含MgCl 2的体系中,中程有序更加明显,并且其随温度的演化表现出非德拜-沃勒行为。 Mg-Cl以4,5配位为主,Sr-Cl以6,7配位为主,它们的配位几何形状分别呈现扭曲八面体和扭曲五角双锥体。由此建立了SrCl 2 –KCl-MgCl 2熔体热物理性质的数据库,包括密度、自扩散系数、粘度和离子电导率,覆盖温度范围为873至1173 K。
更新日期:2024-08-28
down
wechat
bug