Ice Ih-Water Interfacial Free Energy of Simple Water Models with Full Electrostatic Interactions.

J Chem Theory Comput

Centre for Molecular Nanoscience (CMNS), University of Leeds, Leeds LS2 9JT, United Kingdom.

Published: July 2012

We employ the cleaving approach to calculate directly the ice Ih-water interfacial free energy for the simple models of water, TIP4P, TIP4P-Ew, and TIP5P-E, with full electrostatic interactions evaluated via the Ewald sums. The results are in good agreement with experimental values, but lower than previously obtained for TIP4P-Ew and TIP5P-E by indirect methods. We calculate the interfacial free energies for basal, prism, and {112̅0} interfaces and find that the anisotropy of the TIP5P-E model is different from that of the TIP4P models. The effect of including full electrostatic interactions is determined to be smaller than 10% compared to the water models with damped Coulomb interactions, which indicates that the value of the ice-water interfacial free energy is determined predominantly by the short-range packing interaction between water molecules. We also observe a strong linear correlation between the interfacial free energy and the melting temperature of different water models.

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http://dx.doi.org/10.1021/ct300193eDOI Listing

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