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 a Perfect Liquid (v2)
Yosuke KATAOKAYuri YAMADA
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2012 年 11 巻 4 号 p. 165-173

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Three-phase equilibrium in argon was obtained based on the thermodynamics of a perfect solid and a perfect liquid (v2). The equation of state (EOS) for a perfect solid was obtained from our previous study of a pure substance using spherical molecules. The EOS for a perfect liquid is a van der Waals EOS with the Carnahan-Starling repulsion term to explain 3-phase equilibrium. The Lennard-Jones parameters for argon are applied to these EOSs. The pressure-volume-temperature relations on the equilibrium lines are comparable with experimental and molecular simulation results. The thermodynamic properties under low pressures have reasonable temperature dependences.

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