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Weeks-Chandler-Andersen Model for Solid-Liquid Equilibria in Lennard-Jones Systems

by: Sugata P. Tan, Hertanto Adidharma, Maciej Radosz

(The Journal of Physical Chemistry 2002, vol. 106, 32, pp. 7878-7881)

Abstract

Weeks-Chandler-Andersen (WCA) perturbation theory is used to develop a model for calculating solid-liquid equilibria in Lennard-Jones (LJ) systems. This LJ-WCA model has two components: an equation of state for LJ liquids derived in this work, and an equation of state for LJ solids derived previously. This LJ-WCA model is demonstrated to capture the solid-liquid equilibria for pure argon and pure krypton, including the melting and density data.