The ice/water interface: a molecular dynamics simulation study

The structure and dynamics of the ice/water interface have been investigated using molecular dynamics and the TIP4P model of water. In the bulk liquid phase, the pair correlation functions for this model compare well with recent neutron scattering results, and unlike most water models, the density at room temperature and pressure is close to the experimental value. For the basal plane of ice 1h exposed to liquid water, we have simulated an interface which is stable on the time scale of at least 100 ps. The density profile, molecular orientation, and diffusion constants have been calculated as a function of the distance normal to the interface. The interface is found to be broad, approximately 10 Å in extent, with the precise width determined by the particular property under investigation. Finite size effects have been studied. Dynamical molecular trajectories have been used to explore the loss of translational order from the solid through the interface to the liquid.