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

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.

This version incorporates the minor changes made to the paper following peer review

References in corpus (4)

• Accurate determination of crystal structures based on averaged local bond order parameters
• What ice can teach us about water interactions: a critical comparison of the performance of different water models
• The thickness of a liquid layer on the free surface of ice as obtained from computer simulation
• Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima