A potential model for the study of ices and amorphous water: TIP4P/Ice

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dc.contributor.authorFernández Abascal, José Luis
dc.contributor.authorSanz García, Eduardo Santiago
dc.contributor.authorGarcía Fernández, Raúl
dc.contributor.authorVega De Las Heras, Carlos
dc.date.accessioned2024-01-12T15:50:32Z
dc.date.available2024-01-12T15:50:32Z
dc.date.issued2005
dc.description.abstractThe ability of several water models to predict the properties of ices is discussed. The emphasis is put on the results for the densities and the coexistence curves between the different ice forms. It is concluded that none of the most commonly used rigid models is satisfactory. A new model specifically designed to cope with solid-phase properties is proposed. The parameters have been obtained by fitting the equation of state and selected points of the melting lines and of the coexistence lines involving different ice forms. The phase diagram is then calculated for the new potential. The predicted melting temperature of hexagonal ice (Ih) at 1bar is 272.2K. This excellent value does not imply a deterioration of the rest of the properties. In fact, the predictions for both the densities and the coexistence curves are better than for TIP4P, which previously yielded the best estimations of the ice properties.
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipMinisterio de Ciencia e Innovación (España)
dc.description.statuspub
dc.identifier.citationJ. L. F. Abascal, E. Sanz, R. García Fernández, C. Vega; A potential model for the study of ices and amorphous water: TIP4P/Ice. J. Chem. Phys. 15 June 2005; 122 (23): 234511.
dc.identifier.doi10.1063/1.1931662
dc.identifier.essn1089-7690
dc.identifier.issn0021-9606
dc.identifier.officialurlhttps://doi.org/10.1063/1.1931662
dc.identifier.urihttps://hdl.handle.net/20.500.14352/92863
dc.issue.number23
dc.journal.titleJournal of Chemical Physics
dc.language.isoeng
dc.page.initial234511
dc.publisherAmerican Institute of Physics
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalen
dc.rights.accessRightsopen access
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.cdu544
dc.subject.keywordWater model
dc.subject.keywordPhase transitions
dc.subject.keywordElectrostatics
dc.subject.keywordEntropy
dc.subject.ucmCiencias
dc.subject.unesco23 Química
dc.titleA potential model for the study of ices and amorphous water: TIP4P/Ice
dc.typejournal article
dc.type.hasVersionVoR
dc.volume.number122
dspace.entity.typePublication
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relation.isAuthorOfPublication4ff7c61a-ac4c-4dda-b8c8-68e2a4e69802
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relation.isAuthorOfPublication.latestForDiscoveryafc0dec4-60b1-45f4-b844-1486ea139189
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