Phase Transitions of the Lennard-Jones System

TLDR

Monte Carlo simulations were used to map the phase diagram of a Lennard‑Jones system, employing the Hoover–Ree method for the fluid–solid transition and a homogeneous‑forcing technique for the liquid–gas transition, with results compared to argon experiments. An indirect calculation of the hard‑sphere gas phase transition agrees closely with direct computational results.

Abstract

Monte Carlo computations have been performed in order to determine the phase transitions of a system of particles interacting through a Lennard-Jones potential. The fluid-solid transition has been investigated using a method recently introduced by Hoover and Ree. For the liquid-gas transition a method has been devised which forces the system to remain always homogeneous. A comparison is made with experiment in the case of argon. An indirect determination of the phase transition of the hard-sphere gas is made which is essentially in agreement with the results of the more direct calculations.