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Please use this identifier to cite or link to this item: https://hdl.handle.net/1959.11/15467
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dc.contributor.authorGay, Shawn Cen
dc.contributor.authorSmith, Ericaen
dc.contributor.authorHaymet, Anthony D Jen
dc.date.accessioned2014-08-12T13:58:00Z-
dc.date.issued2002-
dc.identifier.citationThe Journal of Chemical Physics, 116(20), p. 8876-8880en
dc.identifier.issn1089-7690en
dc.identifier.issn0021-9606en
dc.identifier.issn1520-9032en
dc.identifier.urihttps://hdl.handle.net/1959.11/15467-
dc.description.abstractIce 1h is studied by molecular-dynamics simulations using the SPC/E model of water. The simulations were carried out in the constant stress, constant temperature ensemble, over a range of temperature and external pressure. By heating the system at 10 K intervals every 100 ps, we establish an upper bound for the stability of the ice 1h structure at 1 atmosphere to be below 260 K for the SPC/E model. The shape of the crystal lattice does not change significantly from the ideal hexagonal structure of ice 1h, even close to the melting transition. This is significant for future investigations of the ice-water interface using molecular simulations.en
dc.languageenen
dc.publisherAIP Publishing LLCen
dc.relation.ispartofThe Journal of Chemical Physicsen
dc.titleDynamics of melting and stability of ice 1h: Molecular-dynamics simulations of the SPC/E model of wateren
dc.typeJournal Articleen
dc.identifier.doi10.1063/1.1471556en
dc.subject.keywordsStatistical Mechanics in Chemistryen
dc.subject.keywordsCondensed Matter Physicsen
dc.subject.keywordsTheoretical and Computational Chemistryen
local.contributor.firstnameShawn Cen
local.contributor.firstnameEricaen
local.contributor.firstnameAnthony D Jen
local.subject.for2008030799 Theoretical and Computational Chemistry not elsewhere classifieden
local.subject.for2008030704 Statistical Mechanics in Chemistryen
local.subject.for2008020499 Condensed Matter Physics not elsewhere classifieden
local.subject.seo2008970102 Expanding Knowledge in the Physical Sciencesen
local.subject.seo2008970103 Expanding Knowledge in the Chemical Sciencesen
local.profile.schoolSchool of Science and Technologyen
local.profile.emailesmith32@une.edu.auen
local.profile.emailhaymet@uh.eduen
local.output.categoryC1en
local.record.placeauen
local.record.institutionUniversity of New Englanden
local.identifier.epublicationsrecordune-20140812-085331en
local.publisher.placeUnited States of Americaen
local.format.startpage8876en
local.format.endpage8880en
local.identifier.scopusid0037157306en
local.peerreviewedYesen
local.identifier.volume116en
local.identifier.issue20en
local.title.subtitleMolecular-dynamics simulations of the SPC/E model of wateren
local.contributor.lastnameGayen
local.contributor.lastnameSmithen
local.contributor.lastnameHaymeten
dc.identifier.staffune-id:esmith32en
local.profile.orcid0000-0002-8090-4768en
local.profile.roleauthoren
local.profile.roleauthoren
local.profile.roleauthoren
local.identifier.unepublicationidune:15684en
local.identifier.handlehttps://hdl.handle.net/1959.11/15467en
dc.identifier.academiclevelAcademicen
local.title.maintitleDynamics of melting and stability of ice 1hen
local.output.categorydescriptionC1 Refereed Article in a Scholarly Journalen
local.search.authorGay, Shawn Cen
local.search.authorSmith, Ericaen
local.search.authorHaymet, Anthony D Jen
local.uneassociationUnknownen
local.year.published2002-
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