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dc.contributor.authorAnwar, Jamshed*
dc.contributor.authorDavidchack, R.*
dc.contributor.authorHandel, R.*
dc.contributor.authorBrukhno, Andrey V.*
dc.date.accessioned2011-01-26T14:57:35Z
dc.date.available2011-01-26T14:57:35Z
dc.date.issued2008
dc.identifier.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.
dc.identifier.urihttp://hdl.handle.net/10454/4749
dc.descriptionNo
dc.description.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.
dc.description.sponsorshipEPSRC
dc.language.isoen
dc.subjectIce-water interfacial free energy
dc.subjectTIP4P water model
dc.subjectMolecular dynamics simulation
dc.subjectCleaving method
dc.subjectIce-water Interfacial Free Energy
dc.subjectIce-water interfacial free energy
dc.subjectCleaving Method
dc.titleDirect Calculation of Solid-Liquid Interfacial Free Energy for Molecular Systems: TIP4P Ice-Water Interface
dc.status.refereedYes
dc.typeArticle
dc.identifier.JournalTitlePhysical Review Letters 100, 036104, 2008en_US
dc.type.versionNo full-text in the repository
dc.identifier.doihttps://doi.org/10.1103/PhysRevLett.100.036104
dc.openaccess.statusclosedAccess


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