A statistical study of heterogeneous nucleation of ice by molecular dynamics

Autores
Bermúdez Di Lorenzo, Aleida Josefina; Carignano, Marcelo Andrés; Pereyra, Rodolfo Guillermo
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Fil: Bermúdez Di Lorenzo, Aleida Josefina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.
Fil: Carignano, Marcelo Andrés. Qatar Environment and Energy Research Institute; Qatar.
Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.
Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina.
Fil: Pereyra, Rodolfo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física Enrique Gaviola; Argentina.
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.
publishedVersion
Fil: Bermúdez Di Lorenzo, Aleida Josefina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.
Fil: Carignano, Marcelo Andrés. Qatar Environment and Energy Research Institute; Qatar.
Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.
Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina.
Fil: Pereyra, Rodolfo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física Enrique Gaviola; Argentina.
Otras Ciencias Físicas
Fuente
ISSN: 0009-2614
Materia
Heterogeneous nucleation
Molecular dynamics
Ice
Nivel de accesibilidad
acceso abierto
Condiciones de uso
Repositorio
Repositorio Digital Universitario (UNC)
Institución
Universidad Nacional de Córdoba
OAI Identificador
oai:rdu.unc.edu.ar:11086/27251
Acceder
id RDUUNC_5175ddb1db52ba25fdcc65841cd78c11
oai_identifier_str oai:rdu.unc.edu.ar:11086/27251
network_acronym_str RDUUNC
repository_id_str 2572
network_name_str Repositorio Digital Universitario (UNC)
spelling A statistical study of heterogeneous nucleation of ice by molecular dynamicsBermúdez Di Lorenzo, Aleida JosefinaCarignano, Marcelo AndrésPereyra, Rodolfo GuillermoHeterogeneous nucleationMolecular dynamicsIceFil: Bermúdez Di Lorenzo, Aleida Josefina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Carignano, Marcelo Andrés. Qatar Environment and Energy Research Institute; Qatar.Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina.Fil: Pereyra, Rodolfo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física Enrique Gaviola; Argentina.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.publishedVersionFil: Bermúdez Di Lorenzo, Aleida Josefina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Carignano, Marcelo Andrés. Qatar Environment and Energy Research Institute; Qatar.Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina.Fil: Pereyra, Rodolfo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física Enrique Gaviola; Argentina.Otras Ciencias Físicas2015info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://hdl.handle.net/11086/27251https://doi.org/10.1016/j.cplett.2015.06.032https://doi.org/10.1016/j.cplett.2015.06.032ISSN: 0009-2614reponame:Repositorio Digital Universitario (UNC)instname:Universidad Nacional de Córdobainstacron:UNCenginfo:eu-repo/semantics/openAccess2025-09-04T12:34:30Zoai:rdu.unc.edu.ar:11086/27251Institucionalhttps://rdu.unc.edu.ar/Universidad públicaNo correspondehttp://rdu.unc.edu.ar/oai/snrdoca.unc@gmail.comArgentinaNo correspondeNo correspondeNo correspondeopendoar:25722025-09-04 12:34:31.083Repositorio Digital Universitario (UNC) - Universidad Nacional de Córdobafalse
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 Josefina
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 Josefina
Carignano, Marcelo Andrés
Pereyra, Rodolfo Guillermo
author Bermúdez Di Lorenzo, Aleida Josefina
author_facet Bermúdez Di Lorenzo, Aleida Josefina
Carignano, Marcelo Andrés
Pereyra, Rodolfo Guillermo
author_role author
author2 Carignano, Marcelo Andrés
Pereyra, Rodolfo Guillermo
author2_role author
author
dc.subject.none.fl_str_mv Heterogeneous nucleation
Molecular dynamics
Ice
topic Heterogeneous nucleation
Molecular dynamics
Ice
dc.description.none.fl_txt_mv Fil: Bermúdez Di Lorenzo, Aleida Josefina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.
Fil: Carignano, Marcelo Andrés. Qatar Environment and Energy Research Institute; Qatar.
Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.
Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina.
Fil: Pereyra, Rodolfo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física Enrique Gaviola; Argentina.
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.
publishedVersion
Fil: Bermúdez Di Lorenzo, Aleida Josefina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.
Fil: Carignano, Marcelo Andrés. Qatar Environment and Energy Research Institute; Qatar.
Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.
Fil: Pereyra, Rodolfo Guillermo. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina.
Fil: Pereyra, Rodolfo Guillermo. Consejo Nacional de Investigaciones Científicas y Técnicas. Instituto de Física Enrique Gaviola; Argentina.
Otras Ciencias Físicas
description Fil: Bermúdez Di Lorenzo, Aleida Josefina. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina.
publishDate 2015
dc.date.none.fl_str_mv 2015
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/11086/27251
https://doi.org/10.1016/j.cplett.2015.06.032
https://doi.org/10.1016/j.cplett.2015.06.032
url http://hdl.handle.net/11086/27251
https://doi.org/10.1016/j.cplett.2015.06.032
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv ISSN: 0009-2614
reponame:Repositorio Digital Universitario (UNC)
instname:Universidad Nacional de Córdoba
instacron:UNC
reponame_str Repositorio Digital Universitario (UNC)
collection Repositorio Digital Universitario (UNC)
instname_str Universidad Nacional de Córdoba
instacron_str UNC
institution UNC
repository.name.fl_str_mv Repositorio Digital Universitario (UNC) - Universidad Nacional de Córdoba
repository.mail.fl_str_mv oca.unc@gmail.com
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score 13.13397

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