NaF-AlF3-LiF/KF熔盐体系的分子动力学势参数拟合研究
Study on Molecular Dynamics Potential Parameters of NaF-AlF3-LiF/KF Molten Salt System
DOI: 10.12677/MEng.2023.104012, PDF,    科研立项经费支持
作者: 陈 昌, 韩泽勋：中南大学，冶金与环境学院，湖南 长沙；刘鹏飞, 赵强国：石河子众和新材料有限公司，新疆 石河子
关键词: 势参数拟合；NaF-AlF3-LiF/KF熔盐；分子动力学模拟；对势拟合；力匹配；Potential Parameter Fitting； NaF-AlF3-LiF/KF Molten Salt； Molecular Dynamics Simulation； Potential Fitting； Force Matching
摘要: 由于我国北方地区铝土矿提取的氧化铝中含有钾、锂，导致我国铝电解质富含KF和LiF，使得电解质组分和物理化学特性发生变化。为此，本文采用对势拟合和力匹配相结合的方法，拟合得到了高精度的NaF-AlF3-LiF/KF熔盐体系Born-Mayer-Huggins势参数，获得的势参数对微观粒子受力的拟合平均偏差方为0.0796，对密度和粘度等宏观性质计算偏差小于5%，表明其适用于NaF-AlF3-LiF/KF基电解质微观结构和宏观性质的模拟计算研究。
Abstract: Due to the presence of potassium and lithium in the alumina extracted from bauxite in northern China, aluminum electrolytes in China are rich in KF and LiF, resulting in changes in electrolyte composition and physicochemical properties. In this paper, the Born-Mayer-Huggins potential parameters of the NaF-AlF3-LiF/KF molten salt system were obtained by using the method of pairing potential fitting and force matching. The average deviation square of the obtained potential parameters for fitting the forces on microscopic particles is 0.0796, and the calculated deviation for macroscopic properties such as density and viscosity is less than 5%, indicating that it is suitable for the simulation of the microstructure and macroscopic properties of the NaF-AlF3-LiF/ KF based electrolyte.
文章引用：陈昌, 刘鹏飞, 赵强国, 韩泽勋. NaF-AlF3-LiF/KF熔盐体系的分子动力学势参数拟合研究[J]. 冶金工程, 2023, 10(4): 102-111. https://doi.org/10.12677/MEng.2023.104012

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