1.
J Chem Phys
; 124(6): 64504, 2006 Feb 14.
Artigo
em Inglês
| MEDLINE
| ID: mdl-16483217
RESUMO
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.