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采用分子动力学方法研究了1283 K、0.1 MPa时不同摩尔分数的Al F3对冰晶石熔盐体系结构与性质的影响.获得了体系的密度、径向分布函数、配位数、扩散系数、电导率和粘度.结果显示熔体的结构比较疏松,熔体中Al主要的离子集团形式为Al F3-6八面体,且熔体中形成了Al-F-Al氟桥结构.随着Al F3含量的增加,Al3+-F-、F--F-间的配位数均增大,各离子的扩散系数减小,体系的电导率不断减小,粘度先增大后减小.研究工作揭示了Al F3对冰晶石熔盐体系中离子的存在形式、迁移性、离子间相互作用和扩散机制的影响,对铝电解生产具有重要的指导意义.
Molecular dynamics simulation was used to investigate the effect of Al F3 with different molar fractions on structure and properties of cryolite molten salt system at 1283 K and 0.1 MPa.The density, radial distribution function, coordination number, diffusion coefficient, conductance Rate and viscosity.The results show that the structure of the melt is relatively loose, the main ionic group of Al is Al F3-6 octahedron, and the Al-F-Al fluoride bridge structure is formed in the melt.With the Al F3 content , The coordination number between Al3 + -F- and F - F- increases, the diffusion coefficient of each ion decreases, the conductivity of the system decreases and the viscosity first increases and then decreases.The research work revealed that The influence of Al F3 on the existing forms of ions, their migration, inter-ionic interactions and diffusion mechanisms in the cryolite molten salt system is of great guiding significance for the production of aluminum electrolysis.