title: Ice Ih-Water Interfacial Free Energy of Simple Water Models with Full Electrostatic Interactions.
abstract: 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.
authors.affiliation: Department of Mathematics, University of Leicester , Leicester LE1 7RH, United Kingdom.
authors.forename: Ruslan L
authors.initials: RL
authors.lastname: Davidchack
authors.affiliation: Department of Mathematics, University of Leicester , Leicester LE1 7RH, United Kingdom.
authors.forename: Richard
authors.initials: R
authors.lastname: Handel
authors.affiliation: Computational Biophysics, Institute of Life Sciences Research, University of Bradford , West Yorkshire BD7 1DP, United Kingdom.
authors.forename: Jamshed
authors.initials: J
authors.lastname: Anwar
authors.affiliation: Centre for Molecular Nanoscience (CMNS), University of Leeds , Leeds LS2 9JT, United Kingdom.
authors.forename: Andrey V
authors.initials: AV
authors.lastname: Brukhno