Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 2, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4812928
Keywords
-
Funding
- NSF [CHE-0957653]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0957653] Funding Source: National Science Foundation
Ask authors/readers for more resources
The temperature scale of simple water models in general does not coincide with the natural one. Therefore, in order to make a meaningful evaluation of different water models, a temperature rescaling is necessary. In this paper, we introduce a rescaling using the melting temperature and the temperature corresponding to the maximum of the heat capacity to evaluate four common water models (TIP4P-Ew, TIP4P-2005, TIP5P-Ew and Six-Sites) in the supercooled regime. Although all the models show the same general qualitative behavior, the TIP5P-Ew appears as the best representation of the supercooled regime when the rescaled temperature is used. We also analyze, using thermodynamic arguments, the critical nucleus size for ice growth. Finally, we speculate on the possible reasons why atomistic models do not usually crystalize while the coarse grained mW model do crystallize. (C) 2013 AIP Publishing LLC.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available