Insights into the local structure evolution and thermophysical properties of NaCl–KCl–MgCl2–LaCl3 melt driven by machine learning

文献情報

出版日 2023-10-30

DOI 10.1039/D3TA03434H

インパクトファクター 12.732

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要旨

The acceleration of the development and breakthrough of molten salt electrolytic preparation for Mg–La alloys can be facilitated by gaining insights into the local structure evolution and thermophysical properties of NaCl–KCl–MgCl2–LaCl3 (NKML) melt. Herein, we developed interatomic potentials for the NKML melt using a concurrent learning strategy. Notably, this is the first time that machine learning methods have been employed for this purpose. The performance of the deep potential (DP) model was assessed by calculating the root mean square errors of energy and force. The maximum root mean square error observed for energy was 1.14 meV per atom, while for force, it was 41.48 meV Å−1. These results indicate that a well-trained DP model is capable of accurately representing the potential energy surface of the NKML system. The local structure of NKML in short-range and intermediate-range order was predicted using DP model-driven molecular dynamics (DPMD) simulations. The evolution pattern of the NKML local structure was analyzed using various techniques, including the partial radial distribution function, potential of mean force, coordination number distribution, angular distribution function, and partial structure factor. A comprehensive analysis was conducted on the thermophysical properties that play a crucial role in the electrolysis process. These properties include density, self-diffusion coefficient, shear viscosity, and ionic conductivity. The analysis focused on their dependence on temperature and MgCl2 concentration.

掲載誌

Journal of Materials Chemistry A

CiteScore: 19.5

自己引用率: 4.7%

年間論文数: 2211

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment

Insights into the local structure evolution and thermophysical properties of NaCl–KCl–MgCl2–LaCl3 melt driven by machine learning

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Journal of Materials Chemistry A

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