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- Title
Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water.
- Authors
Reinhardt, Aleks; Doye, Jonathan P K; Noya, Eva G; Vega, Carlos
- Abstract
We present a local order parameter based on the standard Steinhardt-Ten Wolde approach that is capable both of tracking and of driving homogeneous ice nucleation in simulations of all-atom models of water. We demonstrate that it is capable of forcing the growth of ice nuclei in supercooled liquid water simulated using the TIP4P/2005 model using over-biassed umbrella sampling Monte Carlo simulations. However, even with such an order parameter, the dynamics of ice growth in deeply supercooled liquid water in all-atom models of water are shown to be very slow, and so the computation of free energy landscapes and nucleation rates remains extremely challenging.
- Publication
The Journal of chemical physics, 2012, Vol 137, Issue 19, p194504
- ISSN
1089-7690
- Publication type
Journal Article
- DOI
10.1063/1.4766362