Test of classical nucleation theory and mean first-passage time formalism on crystallization in the Lennard-Jones liquid

Journal Article · Mon Sep 14 00:00:00 EDT 2009 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3216867· OSTI ID:21559771

Lundrigan, Sarah E. M.; Saika-Voivod, Ivan ^[1]

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1. Department of Physics and Physical Oceanography, Memorial University of Newfoundland, St. John's, Newfoundland and Labrador A1B 3X7 (Canada)

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.

• OSTI ID: 21559771
• Journal Information: Journal of Chemical Physics, Vol. 131, Issue 10; Other Information: DOI: 10.1063/1.3216867; (c) 2009 American Institute of Physics; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
73 NUCLEAR PHYSICS AND RADIATION PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
COMPARATIVE EVALUATIONS
COMPUTERIZED SIMULATION
CRYSTALLIZATION
CRYSTALS
EMBRYOS
FORECASTING
LENNARD-JONES POTENTIAL
LIQUIDS
MOLECULAR DYNAMICS METHOD
MONTE CARLO METHOD
NUCLEATION
CALCULATION METHODS
EVALUATION
FLUIDS
PHASE TRANSFORMATIONS
POTENTIALS
SIMULATION