COMPUTERIZED SIMULATION OF MOLTEN SALT SOLUTION OF Li, K?F, Cl SYSTEM BY MOLECULAR DYNAMICS METHOD
Li,K|F,Cl互易系熔盐溶液的分子动力学计算机模拟研究

The structure and properties of molten salt solution of Li, K | F, Clsystem have been investigated by computerized simulation of molecular dynamicsmethod. The partial RDF, the partial molar energy of mixing and the diffusioncoefficient of Li~+, K~+, F~- and Cl~- have been calculated. The results of calculationare in agreement with the experimental values. The regularities of the distributionof ions and holes are discussed based on the results of computerized simulation.