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Direct Calculation of Solid-Liquid Interfacial Free Energy for Molecular Systems: TIP4P Ice-Water Interface

By Jamshed Anwar, R. Davidchack, R. Handel and Andrey V. Brukhno

Abstract

NoBy extending the cleaving method to molecular systems, we perform direct calculations of the ice Ih-water interfacial free energy for the TIP4P model. The values for the basal, prism, and f11 20g faces are 23:3 0:8 mJm 2, 23:6 1:0 mJm 2, and 24:7 0:8 mJm 2, respectively. The closeness of these values implies a minimal role of thermodynamic factors in the anisotropic growth of ice crystals. These results are about 20% lower than the best experimental estimates. However, the Turnbull coefficient is about 50% higher than for real water, indicating a possible limitation of the TIP4P model in describing freezing.EPSR

Topics: Ice-water interfacial free energy; TIP4P water model; Molecular dynamics simulation; Cleaving method, Ice-water Interfacial Free Energy, Ice-water interfacial free energy, Cleaving Method
Year: 2008
DOI identifier: 10.1103/PhysRevLett.100.036104
OAI identifier: oai:bradscholars.brad.ac.uk:10454/4749
Provided by: Bradford Scholars
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