Journal article
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 ~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.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
Actions
Authors
- Publisher:
- American Institute of Physics
- Journal:
- Journal of chemical physics More from this journal
- Volume:
- 136
- Issue:
- 5
- Pages:
- 054501
- Publication date:
- 2012-02-01
- DOI:
- EISSN:
-
1089-7690
- ISSN:
-
0021-9606
- Language:
-
English
- Keywords:
- Pubs id:
-
pubs:186286
- UUID:
-
uuid:6584d94b-7868-4e5b-ab0e-c84e587e7bdc
- Local pid:
-
pubs:186286
- Source identifiers:
-
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.
If you are the owner of this record, you can report an update to it here: Report update to this record