Direct Calculation of Solid-Liquid Interfacial Free Energy for Molecular Systems: TIP4P Ice-Water Interface
KeywordIce-water interfacial free energy; TIP4P water model; Molecular dynamics simulation; Cleaving method
Ice-water Interfacial Free Energy
Ice-water interfacial free energy
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AbstractBy 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.
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CitationHandel, R., Davidchack, R., Anwar, J. and Brukhno, A.V. (2008). Direct Calculation of Solid-Liquid Interfacial Free Energy for Molecular Systems: TIP4P Ice-Water Interface. Physical Review Letters. Vol. 100, No. 3.
Link to publisher’s versionhttp://dx.doi.org/10.1103/PhysRevLett.100.036104
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