The water supercooled regime as described by four common water models

Autores
Malaspina, David Cesar; Bermúdez Di Lorenzo, Aleida Josefina; Pereyra, Rodolfo Guillermo; Szleifer, Igal; Carignano, Marcelo Andrés
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The temperature scale of simple water models in general does not coincide with the natural one. Therefore, in order to make a meaningful evaluation of different water models, a temperature rescaling is necessary. In this paper, we introduce a rescaling using the melting temperature and the temperature corresponding to the maximum of the heat capacity to evaluate four common water models (TIP4P-Ew, TIP4P-2005, TIP5P-Ew and Six-Sites) in the supercooled regime. Although all the models show the same general qualitative behavior, the TIP5P-Ew appears as the best representation of the supercooled regime when the rescaled temperature is used. We also analyze, using thermodynamic arguments, the critical nucleus size for ice growth. Finally, we speculate on the possible reasons why atomistic models do not usually crystalize while the coarse grained mW model do crystallize.
Fil: Malaspina, David Cesar. Northwestern University; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bermúdez Di Lorenzo, Aleida Josefina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Szleifer, Igal. Northwestern University; Estados Unidos
Fil: Carignano, Marcelo Andrés. Northwestern University; Estados Unidos. Qatar Environment and Energy Research Institute; Qatar
Materia
Dynamics molecular
Supercooled water
Water models
Critical nucleus size
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/26035
Acceder
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network_name_str CONICET Digital (CONICET)
spelling The water supercooled regime as described by four common water modelsMalaspina, David CesarBermúdez Di Lorenzo, Aleida JosefinaPereyra, Rodolfo GuillermoSzleifer, IgalCarignano, Marcelo AndrésDynamics molecularSupercooled waterWater modelsCritical nucleus sizehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The temperature scale of simple water models in general does not coincide with the natural one. Therefore, in order to make a meaningful evaluation of different water models, a temperature rescaling is necessary. In this paper, we introduce a rescaling using the melting temperature and the temperature corresponding to the maximum of the heat capacity to evaluate four common water models (TIP4P-Ew, TIP4P-2005, TIP5P-Ew and Six-Sites) in the supercooled regime. Although all the models show the same general qualitative behavior, the TIP5P-Ew appears as the best representation of the supercooled regime when the rescaled temperature is used. We also analyze, using thermodynamic arguments, the critical nucleus size for ice growth. Finally, we speculate on the possible reasons why atomistic models do not usually crystalize while the coarse grained mW model do crystallize.Fil: Malaspina, David Cesar. Northwestern University; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Bermúdez Di Lorenzo, Aleida Josefina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; ArgentinaFil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; ArgentinaFil: Szleifer, Igal. Northwestern University; Estados UnidosFil: Carignano, Marcelo Andrés. Northwestern University; Estados Unidos. Qatar Environment and Energy Research Institute; QatarAmerican Institute of Physics2013-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/26035Malaspina, David Cesar; Bermúdez Di Lorenzo, Aleida Josefina; Pereyra, Rodolfo Guillermo; Szleifer, Igal; Carignano, Marcelo Andrés; The water supercooled regime as described by four common water models; American Institute of Physics; Journal of Chemical Physics; 139; 7-2013; 1-9; 0245060021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4812928info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.4812928info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:26:35Zoai:ri.conicet.gov.ar:11336/26035instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:26:36.147CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The water supercooled regime as described by four common water models
title The water supercooled regime as described by four common water models
spellingShingle The water supercooled regime as described by four common water models
Malaspina, David Cesar
Dynamics molecular
Supercooled water
Water models
Critical nucleus size
title_short The water supercooled regime as described by four common water models
title_full The water supercooled regime as described by four common water models
title_fullStr The water supercooled regime as described by four common water models
title_full_unstemmed The water supercooled regime as described by four common water models
title_sort The water supercooled regime as described by four common water models
dc.creator.none.fl_str_mv Malaspina, David Cesar
Bermúdez Di Lorenzo, Aleida Josefina
Pereyra, Rodolfo Guillermo
Szleifer, Igal
Carignano, Marcelo Andrés
author Malaspina, David Cesar
author_facet Malaspina, David Cesar
Bermúdez Di Lorenzo, Aleida Josefina
Pereyra, Rodolfo Guillermo
Szleifer, Igal
Carignano, Marcelo Andrés
author_role author
author2 Bermúdez Di Lorenzo, Aleida Josefina
Pereyra, Rodolfo Guillermo
Szleifer, Igal
Carignano, Marcelo Andrés
author2_role author
author
author
author
dc.subject.none.fl_str_mv Dynamics molecular
Supercooled water
Water models
Critical nucleus size
topic Dynamics molecular
Supercooled water
Water models
Critical nucleus size
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The temperature scale of simple water models in general does not coincide with the natural one. Therefore, in order to make a meaningful evaluation of different water models, a temperature rescaling is necessary. In this paper, we introduce a rescaling using the melting temperature and the temperature corresponding to the maximum of the heat capacity to evaluate four common water models (TIP4P-Ew, TIP4P-2005, TIP5P-Ew and Six-Sites) in the supercooled regime. Although all the models show the same general qualitative behavior, the TIP5P-Ew appears as the best representation of the supercooled regime when the rescaled temperature is used. We also analyze, using thermodynamic arguments, the critical nucleus size for ice growth. Finally, we speculate on the possible reasons why atomistic models do not usually crystalize while the coarse grained mW model do crystallize.
Fil: Malaspina, David Cesar. Northwestern University; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Bermúdez Di Lorenzo, Aleida Josefina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
Fil: Szleifer, Igal. Northwestern University; Estados Unidos
Fil: Carignano, Marcelo Andrés. Northwestern University; Estados Unidos. Qatar Environment and Energy Research Institute; Qatar
description The temperature scale of simple water models in general does not coincide with the natural one. Therefore, in order to make a meaningful evaluation of different water models, a temperature rescaling is necessary. In this paper, we introduce a rescaling using the melting temperature and the temperature corresponding to the maximum of the heat capacity to evaluate four common water models (TIP4P-Ew, TIP4P-2005, TIP5P-Ew and Six-Sites) in the supercooled regime. Although all the models show the same general qualitative behavior, the TIP5P-Ew appears as the best representation of the supercooled regime when the rescaled temperature is used. We also analyze, using thermodynamic arguments, the critical nucleus size for ice growth. Finally, we speculate on the possible reasons why atomistic models do not usually crystalize while the coarse grained mW model do crystallize.
publishDate 2013
dc.date.none.fl_str_mv 2013-07
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/26035
Malaspina, David Cesar; Bermúdez Di Lorenzo, Aleida Josefina; Pereyra, Rodolfo Guillermo; Szleifer, Igal; Carignano, Marcelo Andrés; The water supercooled regime as described by four common water models; American Institute of Physics; Journal of Chemical Physics; 139; 7-2013; 1-9; 024506
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/26035
identifier_str_mv Malaspina, David Cesar; Bermúdez Di Lorenzo, Aleida Josefina; Pereyra, Rodolfo Guillermo; Szleifer, Igal; Carignano, Marcelo Andrés; The water supercooled regime as described by four common water models; American Institute of Physics; Journal of Chemical Physics; 139; 7-2013; 1-9; 024506
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4812928
info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.4812928
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
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:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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