Acta Phys. -Chim. Sin. ›› 1994, Vol. 10 ›› Issue (08): 676-679.doi: 10.3866/PKU.WHXB19940802

• ARTICLE • Previous Articles     Next Articles

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

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