物理化学学报 >> 1994, Vol. 10 >> Issue (08): 676-679.doi: 10.3866/PKU.WHXB19940802

研究论文 上一篇    下一篇

熔融NaCaF3、Na2CaF4和Na3CaF5的分子动力学模拟

程兆年, 郟正明, 许立, 陈念贻   

  1. 中国科学院上海冶金研究所,中国科学院计算机化学开放实验室,上海 200050
  • 收稿日期:1993-03-23 修回日期:1993-05-10 发布日期:1994-08-15
  • 通讯作者: 程兆年

Molecular Dynamics Simulations of Molten Salt Solutions NaCaF3, Na2CaF4 and Na3CaF5

Cheng Zhao-Nian, Jia Zheng-Ming, Xu Li, Chen Nian-Yi   

  1. Shanghai Institute of Metallurgy, Academia Sinica; Laboratory of Computer Chemistry, Academia Sinica, Shanghai 200050
  • Received:1993-03-23 Revised:1993-05-10 Published:1994-08-15
  • Contact: Cheng Zhao-Nian

摘要:

通过分子动力学模拟,研究了熔盐溶液NaCaF_3、Na_2CaF_4和Na_4CaF_5体系,模拟表明,三种二元混合系的径向分布函数十分接近.由模拟所得到的摩尔混合焓很好地与实验值一致.混合焓与Na~+离子势阱深度之间表现出很好的线性关系.模拟表明,在Na_2CaF_4体系中,即NaF-CaF_2二元系处于低共熔混合组分比NaF:CaF_2=2:1时,Na~+,Ca~(2+)和F~-离子的自扩散系数出现很大的反常.

关键词: NaF-CaF2, 熔盐溶液, 分子动力学模拟

Abstract:

The molten salt solutions NaCaF_3, Na_2CaF_4 and Na_3CaF_5 have been studied by molecular dynaAncs simulation. The siumlations show that the radial distIibution functions in the three mixture systems are very much closed to each other. The molar ndking enthalpy obtained from the simulations reproduced the experimental value very well. The relation between the dring enthalpy and the depth of Na~+ cation's potential well have been found to bd nearly linear. The selfdimision coefficients of Na~+, Ca~(2+) and F~- ions in the Na_2CaF_4 system, which is an eutectic mixture with the component ratio NaF:CaF_2=2:1, appeared anomaly large.

Key words: NaF-CaF2 system, Molten salt soultion, Molecular dynamics simulation