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arXiv · 1208.6033

Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water

Aleks Reinhardt·Jonathan P. K. Doye·Eva G. Noya·Carlos Vega
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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 overbiassed 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.

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Aleks Reinhardt, Jonathan P. K. Doye, Eva G. Noya, Carlos Vega. 2012-08-29. Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water. https://doi.org/10.1063/1.4766362

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