[Published online Journal of Computer Chemistry, Japan -International Edition Vol.4, -, by J-STAGE]
<Title:> Extension of a van der Waals Equation of State to the Solid-liquid-vapor Phases of a Lennard-Jones System
<Author(s):> Yosuke KATAOKA
<Corresponding author E-Mill:> yosuke.kataoka(at)koganei-md.com
<Abstract:> An existing van der Waals (vdW) equation of state (EOS) based on hard-sphere repulsions during intermolecular interactions was extended to a Lennard-Jones (LJ) system. Specifically, an EOS for a perfect solid and liquid v5 (Y. Kataoka and Y. Yamada, J. Comput. Chem. Jpn.,12, 181 189 (2013)) was simplified to satisfy the Rigby conditions for a generalized vdW EOS. The phase diagram of argon was reproduced in pressure-temperature space using this extended EOS, and a phase diagram in temperature-density space was also generated and found to be qualitatively consistent with the LJ system.
<Keywords:> Van der Waals equation of state, Phase diagram, Critical point, Triple point, Perfect solid, Perfect liquid, Melting curve, Boiling pressure, Sublimation pressure
<URL:> https://www.jstage.jst.go.jp/article/jccjie/4/0/4_2017-0043/_html
