Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water
Statistical Mechanics
2012-11-22 v2 Chemical Physics
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.
Keywords
Cite
@article{arxiv.1208.6033,
title = {Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water},
author = {Aleks Reinhardt and Jonathan P. K. Doye and Eva G. Noya and Carlos Vega},
journal= {arXiv preprint arXiv:1208.6033},
year = {2012}
}
Comments
This version incorporates the minor changes made to the paper following peer review