关键词: 计算机模拟, 氯化钠, 扩散系数, 分布函数, 结构, 动态力学

The structure and property of molten salt NaCl have been investigated by computerized simulation of mol. dynamics method. The thermodn. properties, the partial radial distribution function, the structure factor, the cumulative coordination no. curve and diffusion coefficients were calculated The results are in agreement with the experimental values. The effect of temperature on these properties is analyzed and discussed on the results of our calculation The simulation indicates the existence of microscopic holes in melt. Some holes are of size comparable to that of Na+ or Cl- ion. The relationship between the temperature and the no. of holes, the averaged life-time of holes, and other properties of holes have been explored.

Key words: COMPUTERIZED SIMULATION, SODIUM CHLORIDE, DIFFUSION COEFFICIENTS, DISTRIBUTION FUNCTION, STRUCTURE