Freezing line of the Lennard-Jones fluid: a Phase Switch Monte Carlo study

TL;DR

This paper applies the Phase Switch Monte Carlo method to accurately determine the freezing line of the Lennard-Jones fluid, extending previous work and providing detailed methodological insights.

Contribution

It generalizes the PSMC method to soft potentials and extends prior studies by mapping a large section of the Lennard-Jones freezing curve.

Findings

Successfully traced the Lennard-Jones freezing line

Compared results with Gibbs-Duhem integration data

Provided detailed implementation and theoretical background

Abstract

We report a Phase Switch Monte Carlo (PSMC) method study of the freezing line of the Lennard-Jones (LJ) fluid. Our work generalizes to soft potentials the original application of the method to hard sphere freezing, and builds on a previous PSMC study of the LJ system by Errington (J. Chem. Phys. {\bf 120}, 3130 (2004)). The latter work is extended by tracing a large section of the Lennard-Jones freezing curve, the results for which we compare to a previous Gibbs-Duhem integration study. Additionally we provide new background regarding the statistical mechanical basis of the PSMC method and extensive implementation details.