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Citation: Cheng Zhao-Nian, Jia Zheng-Ming, Xu Li, Chen Nian-Yi. Molecular Dynamics Simulations of Molten Salt Solutions NaCaF₃, Na₂CaF₄ and Na₃CaF₅[J]. Acta Physico-Chimica Sinica, ;1994, 10(08): 676-679. doi: 10.3866/PKU.WHXB19940802 shu

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

1.
Shanghai Institute of Metallurgy, Academia Sinica; Laboratory of Computer Chemistry, Academia Sinica, Shanghai 200050

Received Date: 23 March 1993
Available Online: 15 August 1994

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.
- NaF-CaF₂ system,
- Molten salt soultion,
- Molecular dynamics simulation
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Molecular Dynamics Simulations of Molten Salt Solutions NaCaF3, Na2CaF4 and Na3CaF5

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通讯作者: 陈斌, bchen63@163.com

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