DOI: 10.1063/1.3677192. Free energy landscapes for homogeneous nucleation of ice for a monatomic water model

Free energy landscapes for homogeneous nucleation of ice for a monatomic water model

10.1063/1.3677192

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We simulate the homogeneous nucleation of ice from supercooled liquid water at 220 K in the isobaric-isothermal ensemble using the MW monatomic water potential. Monte Carlo simulations using umbrella sampling are performed in order to determine the nucleation free energy barrier. We find the Gibbs energy profile to be relatively consistent with that predicted by classical nucleation theory; the free energy barrier to nucleation was determined to be ∼18 kBT and the critical nucleus comprised ∼85 ice particles. Growth from the supercooled liquid gives clusters that are predominantly cubic, whilst starting with a pre-formed subcritical nucleus of cubic or hexagonal ice results in the growth of predominantly that phase of ice only.

Bibliography

Reinhardt, A., & Doye, J. P. K. (2012). Free energy landscapes for homogeneous nucleation of ice for a monatomic water model. The Journal of Chemical Physics, 136(5).

Authors 2

Aleks Reinhardt (first)
Jonathan P. K. Doye (additional)

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Dates

Type	When
Created	13 years, 6 months ago (Feb. 1, 2012, 6:14 p.m.)
Deposited	2 years, 1 month ago (June 25, 2023, 11:01 p.m.)
Indexed	1 week, 1 day ago (Aug. 12, 2025, 5:27 p.m.)
Issued	13 years, 6 months ago (Feb. 1, 2012)
Published	13 years, 6 months ago (Feb. 1, 2012)
Published Online	13 years, 6 months ago (Feb. 1, 2012)
Published Print	13 years, 6 months ago (Feb. 7, 2012)

Funders 0

None

BibTeX

@article{Reinhardt_2012, title={Free energy landscapes for homogeneous nucleation of ice for a monatomic water model}, volume={136}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3677192}, DOI={10.1063/1.3677192}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Reinhardt, Aleks and Doye, Jonathan P. K.}, year={2012}, month=feb }

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