Ice 1h/water interface of the SPC/E model: Molecular dynamics simulations of the equilibrium basal and prism interfaces

Abstract

The basal and prism interfaces formed by ice 1h and water in equilibrium are studied using the rigid SPC/E model of water, in the temperature range of 220–240 K close to one atmosphere. Density, translational, orientational, and dynamic order parameters exhibit smooth, continuous changes from crystal to liquid across the interface. For both planes, the most stable interface is observed at 225±5 K. For higher temperatures the interfaces melt, while for lower temperatures strong changes in the normal and transverse components of the pressure tensor flag the beginning of growth into the supercooled water. We define new charge density profiles and their window averages. These are analyzed to understand both the local charge inhomogeneity at the intrinsic interface and the interaction of solutes with the broad interface.