Non-equilibrium dynamics and structure of interfacial ice

Stimulated by recent experiments [C.-Y. Ruan et al. Science 304, (2004) 81], we have performed molecular dynamics and ab initio structural studies of the laser-induced heating and restructuring processes of nanometer-scale ice on a substrate of chlorine terminated Si(111). Starting from proton disordered cubic ice configurations the thin film behavior has been characterized at several temperatures up to the melting point. The surface induces order with crystallization in the I-c lattice, but with void amorphous regions. The structure changes on the ultrashort time scale and restructures by heat dissipation depending on the relaxation time and final temperature. Our results show the general behavior observed experimentally, thus providing the nature of forces in the atomic-scale description of interfacial ice. (c) 2006 Elsevier B.V. All rights reserved.