不同温度下熔融NaCl的分子动态学计算机模拟

用分子动态学方法对不同温度下的熔融NaCl进行了模拟计算, 得到了被模拟系统的偏径向分布函数、结构因子、配位数、马德隆常数以及Na^+和Cl^-的自扩散系数等。计算值与实验值大体符合。据此,还讨论了熔体的结构。

Computerized simulation of moleten salt NaCl at different temperature by molecular dynamics method

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.