Acta Chimica Sinica ›› 1991, Vol. 49 ›› Issue (3): 214-219. Previous Articles     Next Articles

Original Articles

不同温度下熔融NaCl的分子动态学计算机模拟

邵俊;朱锦明;徐桦;陈念贻   

  1. 上海科学技术大学化学系;苏州师范专科学校化学系;中国科学院上海冶金研究所
  • 发布日期:1991-03-15

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

SHAO JUN;ZHU JINMING;XU HUA;CHEN NIANYI   

  • Published:1991-03-15

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

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