Fluctuating Local Recrystallization of Quasi-Liquid Layer of Sub-Micrometer-Scale Ice: A Molecular Dynamics Study

Abstract

Molecular dynamic simulation of a faceted ice-Ih crystal with the largest dimension of 0.06 µm in a vacuum is performed by employing the TIP4P intermolecular potential at temperatures Tm − 23, Tm − 13, and Tm − 1 K, where Tm is the melting point of the TIP4P bulk ice. We thereby observe at all the temperatures that the quasi-liquid layers (QLLs) formed on the basal (0001) surfaces are bumpy and that the liquid bumps repeatedly form and break at various places in a random manner. At Tm − 1 K, a liquid sheet appears under the liquid bumps. At an intermediate temperature for the bilayer-by-bilayer surface melting, the molecules under the local areas of either thin or thick QLLs have respectively the tendency to melt or recrystallize.