期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 10, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3216867
关键词
-
资金
- NSERC
We perform molecular dynamics (MD) and Monte Carlo computer simulations to test the ability of the recently developed formalism of mean first-passage time (MFPT) [J. Wedekind, R. Strey, and D. Reguera, J. Chem. Phys. 126, 134103 (2007); J. Wedekind and D. Reguera, J. Phys. Chem. B 112, 11060 (2008)] to characterize crystal nucleation in the Lennard-Jones liquid. We find that the nucleation rate, critical embryo size, Zeldovich factor, attachment rate, and the nucleation barrier profile obtained from MFPT all compare very well to the same quantities calculated using other methods. Furthermore, we find that the nucleation rate obtained directly through MD closely matches the prediction of classical nucleation theory. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3216867]
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