Journal article
Free energy landscapes for homogeneous nucleation of ice for a monatomic water model.
- Abstract:
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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
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(pdf, 2.4MB)
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- Publisher copy:
- 10.1063/1.3677192
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Authors
Funding
Engineering and Physical Sciences Research Council
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Bibliographic Details
- Publisher:
- American Institute of Physics Publisher's website
- Journal:
- Journal of chemical physics Journal website
- Volume:
- 136
- Issue:
- 5
- Pages:
- 054501
- Publication date:
- 2012-02-01
- DOI:
- EISSN:
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1089-7690
- ISSN:
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0021-9606
- Source identifiers:
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186286
Item Description
- Language:
- English
- Keywords:
- Pubs id:
-
pubs:186286
- UUID:
-
uuid:6584d94b-7868-4e5b-ab0e-c84e587e7bdc
- Local pid:
- pubs:186286
- Deposit date:
- 2013-03-20
Terms of use
- Copyright holder:
- American Institute of Physics
- Copyright date:
- 2012
- Notes:
- Copyright 2012 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 136, 054501 (2012) and may be found at http://link.aip.org/link/?jcp/136/054501.
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