DOI: 10.1063/1.3216867. Test of classical nucleation theory and mean first-passage time formalism on crystallization in the Lennard-Jones liquid

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

10.1063/1.3216867

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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.

Bibliography

Lundrigan, S. E. M., & Saika-Voivod, I. (2009). Test of classical nucleation theory and mean first-passage time formalism on crystallization in the Lennard-Jones liquid. The Journal of Chemical Physics, 131(10).

Authors 2

Sarah E. M. Lundrigan (first)
Ivan Saika-Voivod (additional)

References 35 Referenced 75

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Dates

Type	When
Created	15 years, 11 months ago (Sept. 8, 2009, 6:46 p.m.)
Deposited	2 years ago (July 31, 2023, 6:41 p.m.)
Indexed	3 weeks, 2 days ago (July 30, 2025, 6:53 a.m.)
Issued	15 years, 11 months ago (Sept. 8, 2009)
Published	15 years, 11 months ago (Sept. 8, 2009)
Published Online	15 years, 11 months ago (Sept. 8, 2009)
Published Print	15 years, 11 months ago (Sept. 14, 2009)

Funders 0

None

BibTeX

@article{Lundrigan_2009, title={Test of classical nucleation theory and mean first-passage time formalism on crystallization in the Lennard-Jones liquid}, volume={131}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3216867}, DOI={10.1063/1.3216867}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Lundrigan, Sarah E. M. and Saika-Voivod, Ivan}, year={2009}, month=sep }

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