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

The 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 specifica...

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Detalles Bibliográficos
Autores: Fernández Abascal, José Luis, Sanz García, Eduardo Santiago, García Fernández, Raúl, Vega De Las Heras, Carlos
Tipo de recurso: artículo
Fecha de publicación:2005
País:España
Institución:Universidad Complutense de Madrid (UCM)
Repositorio:Docta Complutense
Idioma:inglés
OAI Identifier:oai:docta.ucm.es:20.500.14352/92863
Acceso en línea:https://hdl.handle.net/20.500.14352/92863
Access Level:acceso abierto
Palabra clave:544
Water model
Phase transitions
Electrostatics
Entropy
Ciencias
23 Química
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oai_identifier_str oai:docta.ucm.es:20.500.14352/92863
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spelling A potential model for the study of ices and amorphous water: TIP4P/IceFernández Abascal, José LuisSanz García, Eduardo SantiagoGarcía Fernández, RaúlVega De Las Heras, Carlos544Water modelPhase transitionsElectrostaticsEntropyCiencias23 QuímicaThe 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.American Institute of PhysicsUniversidad Complutense de Madrid20052005-01-0120052005-01-01journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.14352/92863reponame:Docta Complutenseinstname:Universidad Complutense de Madrid (UCM)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:docta.ucm.es:20.500.14352/928632026-06-02T12:44:21Z
dc.title.none.fl_str_mv A potential model for the study of ices and amorphous water: TIP4P/Ice
title A potential model for the study of ices and amorphous water: TIP4P/Ice
spellingShingle A potential model for the study of ices and amorphous water: TIP4P/Ice
Fernández Abascal, José Luis
544
Water model
Phase transitions
Electrostatics
Entropy
Ciencias
23 Química
title_short A potential model for the study of ices and amorphous water: TIP4P/Ice
title_full A potential model for the study of ices and amorphous water: TIP4P/Ice
title_fullStr A potential model for the study of ices and amorphous water: TIP4P/Ice
title_full_unstemmed A potential model for the study of ices and amorphous water: TIP4P/Ice
title_sort A potential model for the study of ices and amorphous water: TIP4P/Ice
dc.creator.none.fl_str_mv Fernández Abascal, José Luis
Sanz García, Eduardo Santiago
García Fernández, Raúl
Vega De Las Heras, Carlos
author Fernández Abascal, José Luis
author_facet Fernández Abascal, José Luis
Sanz García, Eduardo Santiago
García Fernández, Raúl
Vega De Las Heras, Carlos
author_role author
author2 Sanz García, Eduardo Santiago
García Fernández, Raúl
Vega De Las Heras, Carlos
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidad Complutense de Madrid
dc.subject.none.fl_str_mv 544
Water model
Phase transitions
Electrostatics
Entropy
Ciencias
23 Química
topic 544
Water model
Phase transitions
Electrostatics
Entropy
Ciencias
23 Química
description The 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.
publishDate 2005
dc.date.none.fl_str_mv 2005
2005-01-01
2005
2005-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/20.500.14352/92863
url https://hdl.handle.net/20.500.14352/92863
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:Docta Complutense
instname:Universidad Complutense de Madrid (UCM)
instname_str Universidad Complutense de Madrid (UCM)
reponame_str Docta Complutense
collection Docta Complutense
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.300719

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