The starting state in simulations of the fluid–solid coexistence by Gibbs–Duhem integration

Abstract

A direct method to determine the starting state in simulations of the fluid–solid coexistence by Gibbs–Duhem integration is presented. It is based on the limiting behavior of the Gibbs Ensemble vapor–liquid calculations at the lowest temperature range. The approach estimates the location of the triple point and, from there up, the fluid–solid coexistence properties, at higher temperatures, are calculated by Gibbs–Duhem simulations. The technique is illustrated by tracing the phase diagram of the Lennard–Jones system. The usefulness of the method is discussed in view of our recent study on the phase behavior of C 60 [Int. J. Quantum Chem. 84 (2001) 375].