Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions

Davidchack, Ruslan L. and Handal, Richard and Anwar, Jamshed and Brukhno, Andrey V. (2012) Ice I-h-water interfacial free energy of simple water models with full electrostatic interactions. Journal of Chemical Theory and Computation, 8 (7). pp. 2383-2390. ISSN 1549-9618

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We employ the cleaving approach to calculate directly the ice I-h-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 {11 (2) over bar0} 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.

Item Type:
Journal Article
Journal or Publication Title:
Journal of Chemical Theory and Computation
Uncontrolled Keywords:
?? systemsliquid watersimulationsh2oequilibriummolecular-dynamicsphysical and theoretical chemistrycomputer science applications ??
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Deposited On:
13 Feb 2013 16:49
Last Modified:
15 Jul 2024 13:35