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

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 k(B)T and the critical nucleus comprised...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted Manuscript

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Publisher copy:
10.1063/1.3677192

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Institution:
University of Oxford
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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Engineering and Physical Sciences Research Council More from this funder
Publisher:
American Institute of Physics Publisher's website
Journal:
The Journal of chemical physics Journal website
Volume:
136
Issue:
5
Pages:
054501
Publication date:
2012-02-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:6584d94b-7868-4e5b-ab0e-c84e587e7bdc
Source identifiers:
186286
Local pid:
pubs:186286
Language:
English
Keywords:

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