Crystallization of Liquid Water in a Molecular Dynamics Simulation

Abstract

In this Letter we report our success in crystallizing a bulk sample of liquid water in molecular dynamics simulations. In these computer experiments supercooled liquid TIP4P water at 250 K was subjected to a homogeneous static electric field; the resulting polar crystal which forms within 200 ps has the structure of ice ${\mathrm{I}}_{c}$. These simulation results suggest that the local electric fields that exist near the surfaces of various materials or within confined geometries can play an important role in promoting the crystallization of liquid water.