Entropy Sampling Monte Carlo Simulations of the Solid-Liquid Phase Transition for Lennard-Jones System

Abstract

The solid-liquid phase transition for Lennard-Jones system under constant volumeis studied by entropy sampling Monte Carlo (ESMC) method. Occupied volume per a molecule is fixed at σ³; σ is a diameter of molecule. The basic cell contains 108 molecules, located as distorted FCC lattice at initial configuration. Accumulated function J (E) converged by 124 iterations, one iteration consists of 10, 000 MC steps, and one MC step represents 108 moves. Estimated phase transition temperature corresponds to derivation from usual equation of state. Further, interaction part of the mean entropy of the system was estimated.