Liquid-vapour coexistence of the Gay-Berne fluid by Gibbs-ensemble simulation

Abstract

The Gibbs-ensemble Monte Carlo simulation method is used to predict the liquid-vapour coexistence of a fluid whose molecules interact with a cut and shifted Gay-Berne pair potential with elongation κ = 3 and well-depth ratio κ′ = 5. From these simulation results we estimate the temperature, density and pressure at the critical point to be kT _c/ε_o = 0·489 ± 0·005, ρ_cσ³ _o = 0·096 ± 0·004, p _cσ³ _o/ε_o = 0·0138 ± 0·0014. We also present evidence of the existence of the vapour-isotropic-liquid-solid triple point. Comparison with the density-functional approximation shows that this theoretical method predicts coexistence and critical temperatures that are too low.