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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Published in | The Journal of chemical physics Vol. 124; no. 6; p. 64504 |
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Main Authors | , |
Format | Journal Article |
Language | English |
Published |
United States
14.02.2006
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Online Access | Get more information |
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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. |
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ISSN: | 0021-9606 |
DOI: | 10.1063/1.2166395 |