Homogeneous ice nucleation rates for mW and TIP4P/ICE models through Lattice Mold calculations

Water freezing is the most common liquid-to-crystal phase transition on Earth, however, despite its critical implications on climate change and cryopreservation among other disciplines, its characterization through experimental and computational techniques remains elusive. In this work, we make use of computer simulations to measure the nucleation rate (J) of water at normal pressure under different supercooling conditions, ranging from 215 to 240K. We employ two different water models, mW, a coarse-grained potential for water, and TIP4P/ICE, an atomistic non-polarizable water model that provides one of the most accurate representations of the different ice phases. To evaluate J, we apply the Lattice Mold technique, a computational method based on the use of molds to induce the nucleus formation from the metastable liquid under conditions at which observing spontaneous nucleation would be unfeasible. With this method, we obtain estimates of the nucleation rate for ice Ih, Ic and a stacking mixture of ice Ih/Ic; reaching consensus with most of the previously reported rates, although differing with some others. Furthermore, we confirm that the predicted nucleation rates by the TIP4P/ICE model are in better agreement with experimental data than those obtained through the mW potential. Taken together, our study provides a reliable methodology to measure nucleation rates in a simple and computationally efficient manner which contributes to benchmarking the freezing behaviour of two popular water models.