物理化学学报 >> 1994, Vol. 10 >> Issue (11): 1045-1048.doi: 10.3866/PKU.WHXB19941116

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NaCl-NaBr系熔盐溶液的分子动力学研究

黄世萍, 马彦会, 唐波, 徐桦, 陈念贻   

  1. 中国科学院上海冶金研究所,上海 200050
  • 收稿日期:1993-08-10 修回日期:1993-11-22 发布日期:1994-11-15
  • 通讯作者: 陈念贻

Molecular Dynamics Study of NaCl-NaBr Melt

Huang Shi-Ping, Ma Yan-Hui, Tang Bo, Xu Hua, Chen Nian-Yi   

  1. Shanghai Institute of Metallurgy,Chinese Academy of Sciences,Shanghai 200050
  • Received:1993-08-10 Revised:1993-11-22 Published:1994-11-15
  • Contact: Chen Nian-Yi

关键词: NaCl-NaBr系熔盐溶液, 分子动力学模拟

Abstract:

Molecular dynamics method has been used to study NaCl-NaBr molten salt mixture, as one of the simplest examples of common cation molten salt systems. It has been found that some Cl- and Na+ ions in NaCl-NaBr mixture tend to form denser ionic clusters, while the Br- ions distribute in the spaces between the Nam+Cln- clusters. The number of ions with No ≤3 increases in the mixing process between NaCl and NaBr melts. The internal energy data of NaCl, NaBr and NaCl-NaBr (1:1) melts estimated by the molecular dynamics are in agreement with the "experimental data" estimated by Born-Haber cycle. These internal energy data indicate that the mixing process between NaCl and NaBr melts is slightly endothermic. This is chiefly due to the increase of the short-range repulsion energy between Na+ ions and halide anions.

Key words: NaCl-NaBr molten salt system, Molecular dynamics simulation