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

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,...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 124; no. 6; p. 64504
Main Authors McNeil-Watson, Graham C, Wilding, Nigel B
Format Journal Article
LanguageEnglish
Published United States 14.02.2006
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Summary: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.
ISSN:0021-9606
DOI:10.1063/1.2166395