冰晶石-氧化铝熔盐的分子动力学研究
Molecular dynamics study of molten cryolite-alumina

采用分子动力学方法，对冰晶石-氧化铝熔盐的结构及其电学性质进行了研究.通过对不同氧化铝含量熔盐的计算，证明文章采用的势函数参数，可以获得与实验相近的平均键长以及相同变化规律的密度.证实了Al-F-Al和Al-O-Al桥接络合离子的存在，由于这些络合离子的存在，阻碍了铝离子的自由运动，使得在铝离子电场作用下被带到阳极，降低了电解效率.同时离子淌度的计算显示钠离子是电场作用下导电的主要载流子.
Molecular dynamics was applied to calculate the structure and electrical properties of molten Na3AlF6-Al2O3. Comparing the calculation results with the experimental values of bond length and density, the potential parameters used in this paper were proved to be reasonable. The different Al2O3 content in molten Na3AlF6-Al2O3 were investigated, and the complex ions, including Al-F-A and Al-O-Al, were confirmed to exist. The complex ions would hinder the motion of the Al ions, which induced the Al ions to move to the anode under the electric field. In addition, the results of ion mobility showed that Na ions were the main charge carriers.