Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
研究論文
Thermodynamics of 3-Phase Equilibrium in Argon Based on a Perfect Solid and Liquid
Yosuke KATAOKAYuri YAMADA
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2012 年 11 巻 2 号 p. 81-88

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Three-phase equilibrium in argon was obtained based on the thermodynamics of a perfect solid and liquid. The equation of state (EOS) for a perfect solid was previously obtained from the study of a pure substance with spherical molecules. The EOS for a perfect liquid is a van der Waals EOS with suitable coefficients to explain 3-phase equilibrium. The Lennard-Jones parameters for argon are applied to these EOSs. Thep-V-Trelations on the equilibrium lines are comparable with experimental and molecular simulation results. The calculated values of the average potential energy and entropy are also consistent with the simulations.

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