Freezing line of the Lennard-Jones fluid: A phase switch Monte Carlo study

摘要

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.120,3130 (2004)].The latter work is extended by tracing a large section of the Lennard-Jones freezing curve,the results of which we compare with a previous Gibbs-Duhem integration study.Additionally,we provide new background material regarding the statistical-mechanical basis of the PSMC method and extensive implementation details.