Computer simulation using a non-spherical reference potential for polar fluids

Abstract

A Barker—Henderson type splitting of the intermolecular potential has been used to obtain a non-spherical reference potential for a perturbation theory of polar fluids. Monte Carlo simulations of the non-spherical reference fluid have been performed to obtain directly the reference fluid Helmholtz free energy A 0, and the first-order free-energy term A 1. Resulting first-order expansion predicts reasonably well thermodynamic properties for the case of dipolar Lennard-Jones fluids; however, serious deviations are noted for the case of quadrupolar Lennard-Jones fluids.