A statistical study of heterogeneous nucleation of ice by molecular dynamics

Autores
Bermúdez Di Lorenzo, Aleida J.; Carignano, Marcelo A.; Pereyra, Rodolfo Guillermo
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Abstract We studied the stochastic nature of heterogeneous nucleation of supercooled liquid water by molecular dynamics simulations. The systems were composed of 768 molecules; M of them had their positions restricted forming a solid nucleus (INM) for M = 48, 56, 64, 72, 80 and 90 molecules, and the rest were arranged in liquid state. By using a statistical analysis, we determined the nucleation rate (jM) for systems formed with IN64, IN72, IN80 and IN90. These results are coherent with the stochastic hypothesis for heterogeneous nucleation and show a direct relationship between M and jM.
Fil: Bermúdez Di Lorenzo, Aleida J.. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Carignano, Marcelo A.. Qatar Environment and Energy Research Institute; Qatar
Fil: Pereyra, Rodolfo Guillermo. 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. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Materia
Heterogeneous Nucleation
Molecular Dynamics
Ice
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/51152
Acceder
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network_name_str CONICET Digital (CONICET)
spelling A statistical study of heterogeneous nucleation of ice by molecular dynamicsBermúdez Di Lorenzo, Aleida J.Carignano, Marcelo A.Pereyra, Rodolfo GuillermoHeterogeneous NucleationMolecular DynamicsIcehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Abstract We studied the stochastic nature of heterogeneous nucleation of supercooled liquid water by molecular dynamics simulations. The systems were composed of 768 molecules; M of them had their positions restricted forming a solid nucleus (INM) for M = 48, 56, 64, 72, 80 and 90 molecules, and the rest were arranged in liquid state. By using a statistical analysis, we determined the nucleation rate (jM) for systems formed with IN64, IN72, IN80 and IN90. These results are coherent with the stochastic hypothesis for heterogeneous nucleation and show a direct relationship between M and jM.Fil: Bermúdez Di Lorenzo, Aleida J.. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; ArgentinaFil: Carignano, Marcelo A.. Qatar Environment and Energy Research Institute; QatarFil: Pereyra, Rodolfo Guillermo. 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. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; ArgentinaElsevier Science2015-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/51152Bermúdez Di Lorenzo, Aleida J.; Carignano, Marcelo A.; Pereyra, Rodolfo Guillermo; A statistical study of heterogeneous nucleation of ice by molecular dynamics; Elsevier Science; Chemical Physics Letters; 635; 7-2015; 45-490009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2015.06.032info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0009261415004510info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-12T09:45:44Zoai:ri.conicet.gov.ar:11336/51152instacron: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:34982025-11-12 09:45:44.506CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A statistical study of heterogeneous nucleation of ice by molecular dynamics
title A statistical study of heterogeneous nucleation of ice by molecular dynamics
spellingShingle A statistical study of heterogeneous nucleation of ice by molecular dynamics
Bermúdez Di Lorenzo, Aleida J.
Heterogeneous Nucleation
Molecular Dynamics
Ice
title_short A statistical study of heterogeneous nucleation of ice by molecular dynamics
title_full A statistical study of heterogeneous nucleation of ice by molecular dynamics
title_fullStr A statistical study of heterogeneous nucleation of ice by molecular dynamics
title_full_unstemmed A statistical study of heterogeneous nucleation of ice by molecular dynamics
title_sort A statistical study of heterogeneous nucleation of ice by molecular dynamics
dc.creator.none.fl_str_mv Bermúdez Di Lorenzo, Aleida J.
Carignano, Marcelo A.
Pereyra, Rodolfo Guillermo
author Bermúdez Di Lorenzo, Aleida J.
author_facet Bermúdez Di Lorenzo, Aleida J.
Carignano, Marcelo A.
Pereyra, Rodolfo Guillermo
author_role author
author2 Carignano, Marcelo A.
Pereyra, Rodolfo Guillermo
author2_role author
author
dc.subject.none.fl_str_mv Heterogeneous Nucleation
Molecular Dynamics
Ice
topic Heterogeneous Nucleation
Molecular Dynamics
Ice
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Abstract We studied the stochastic nature of heterogeneous nucleation of supercooled liquid water by molecular dynamics simulations. The systems were composed of 768 molecules; M of them had their positions restricted forming a solid nucleus (INM) for M = 48, 56, 64, 72, 80 and 90 molecules, and the rest were arranged in liquid state. By using a statistical analysis, we determined the nucleation rate (jM) for systems formed with IN64, IN72, IN80 and IN90. These results are coherent with the stochastic hypothesis for heterogeneous nucleation and show a direct relationship between M and jM.
Fil: Bermúdez Di Lorenzo, Aleida J.. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Carignano, Marcelo A.. Qatar Environment and Energy Research Institute; Qatar
Fil: Pereyra, Rodolfo Guillermo. 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. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
description Abstract We studied the stochastic nature of heterogeneous nucleation of supercooled liquid water by molecular dynamics simulations. The systems were composed of 768 molecules; M of them had their positions restricted forming a solid nucleus (INM) for M = 48, 56, 64, 72, 80 and 90 molecules, and the rest were arranged in liquid state. By using a statistical analysis, we determined the nucleation rate (jM) for systems formed with IN64, IN72, IN80 and IN90. These results are coherent with the stochastic hypothesis for heterogeneous nucleation and show a direct relationship between M and jM.
publishDate 2015
dc.date.none.fl_str_mv 2015-07
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/11336/51152
Bermúdez Di Lorenzo, Aleida J.; Carignano, Marcelo A.; Pereyra, Rodolfo Guillermo; A statistical study of heterogeneous nucleation of ice by molecular dynamics; Elsevier Science; Chemical Physics Letters; 635; 7-2015; 45-49
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/51152
identifier_str_mv Bermúdez Di Lorenzo, Aleida J.; Carignano, Marcelo A.; Pereyra, Rodolfo Guillermo; A statistical study of heterogeneous nucleation of ice by molecular dynamics; Elsevier Science; Chemical Physics Letters; 635; 7-2015; 45-49
0009-2614
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2015.06.032
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0009261415004510
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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 12.976206

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