化学学报 ›› 1995, Vol. 53 ›› Issue (3): 234-236. 上一篇    下一篇

研究论文

ZnCI~2-KCI系溶液的分子动力学模拟

黄世萍;唐波;陈念贻   

  1. 中国科学院上海冶金研究所
  • 发布日期:1995-03-15

Molecular dynamics simulation of ZnCI~2-KCI molten solution

HUANG SHIPING;TANG BO;CHEN NIANYI   

  • Published:1995-03-15

用Busing离子间势,对ZnCI~2-KCI 系熔盐液的结构作分子动力学计算机模拟研究,模拟结果与中子衍射,X射线衍射,Raman光谱和红外光谱的若干结构相符.

关键词: 红外分光光度法, X射线衍射分析, 计算机模拟, 氯化钾, 中子衍射, 氯化锌, 拉曼光谱法, 分子动力学, 熔盐溶液

Busing inter-ionic potential function are used for the mol. dynamics simulation of ZnCl2-KCl melt. The results are in agreement with Raman, IR spectroscopic data and neutron or X-ray diffraction studies of the ZnCl2-KCl system.

Key words: INFRARED SPECTROPHOTOMETRY, X-RAY DIFFRACTION ANALYSIS, COMPUTERIZED SIMULATION, POTASSIUM CHLORIDE, NEUTRON DIFFRACTION, ZINC CHLORIDE, RAMAN SPECTROMETRY, MOLECULAR DYNAMICS

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