Homogeneous nucleation in supercooled liquid water. Determination of ice germ size and activation energy barrier in Molecular Dynamics simulations

Abstract

Homogeneous freezing nucleation occurs in supercooled liquid water by the formation of critical-sized ice embryos. Molecular Dynamics simulations were performed ‘sowing’ a solid embryo into liquid and monitoring the subsequent system evolution. The size of critical ice embryos and the activation energy barrier associated with the incorporation of molecules into the germ were estimated using the TIP5P-E water model for three different temperatures: 237, 240 and 244 K. The results show how MD simulations provide reliable outcomes for the study of both parameters.