Monte Carlo simulations of neon and argon using ab initio potentials

Abstract

Gibbs ensemble Monte Carlo simulations of neon and argon have been performed with pair potentials taken from literature as well as with new ab initio potentials from just above the triple point to close to the critical point. The densities of the coexisting phases, their pair correlation functions, the vapour pressure and the enthalpy and entropy of vaporization have been calculated. The influence of the potential choice and of the addition of the Axilrod-Teller (AT) three-body potential on the above mentioned properties have been investigated. It turns out that an accurate ab initio two-body potential in connection with the AT potential yields very good results for thermodynamic properties of phase equilibria.