The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations

Autores
Caballero, Nirvana Belén; Zuriaga, Mariano Jose; Carignano, Marcelo; Serra, Pablo
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl 3Br. We investigated the short-range orientational order using a recently developed classification method and we found that both phases behave in a very similar way. The only differences occur at very short molecular separations, which are shown to be very rare. The rotational dynamics was explored using time correlation functions of the molecular bonds. We found that the relaxation dynamics corresponds to an isotropic diffusive mode for the liquid phase but departs from this behavior as the temperature is decreased and the system transitions into the plastic phase. © 2012 American Institute of Physics.
Fil: Caballero, Nirvana Belén. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Comision Nacional de Energía Atómica. Gerencia de Área Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Bariloche). División Dispositivos y Sensores; Argentina
Fil: Zuriaga, Mariano Jose. 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: Carignano, Marcelo. Northwestern University; Estados Unidos
Fil: Serra, Pablo. 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
Materia
Dinámica Molecular
Cristales plásticos
Relajación
Correlaciones
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:11336/191042
Acceder
id CONICETDig_149ea87d9e6437aed9a6829ec04b142d
oai_identifier_str oai:ri.conicet.gov.ar:11336/191042
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulationsCaballero, Nirvana BelénZuriaga, Mariano JoseCarignano, MarceloSerra, PabloDinámica MolecularCristales plásticosRelajaciónCorrelacioneshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl 3Br. We investigated the short-range orientational order using a recently developed classification method and we found that both phases behave in a very similar way. The only differences occur at very short molecular separations, which are shown to be very rare. The rotational dynamics was explored using time correlation functions of the molecular bonds. We found that the relaxation dynamics corresponds to an isotropic diffusive mode for the liquid phase but departs from this behavior as the temperature is decreased and the system transitions into the plastic phase. © 2012 American Institute of Physics.Fil: Caballero, Nirvana Belén. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Comision Nacional de Energía Atómica. Gerencia de Área Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Bariloche). División Dispositivos y Sensores; ArgentinaFil: Zuriaga, Mariano Jose. 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: Carignano, Marcelo. Northwestern University; Estados UnidosFil: Serra, Pablo. 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; ArgentinaAmerican Institute of Physics2012-03-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/191042Caballero, Nirvana Belén; Zuriaga, Mariano Jose; Carignano, Marcelo; Serra, Pablo; The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations; American Institute of Physics; Journal of Chemical Physics; 136; 9; 7-3-2012; 1-80021-96061089-7690CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.3692605info:eu-repo/semantics/altIdentifier/doi/10.1063/1.3692605info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:32:28Zoai:ri.conicet.gov.ar:11336/191042instacron: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 09:32:28.851CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations
title The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations
spellingShingle The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations
Caballero, Nirvana Belén
Dinámica Molecular
Cristales plásticos
Relajación
Correlaciones
title_short The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations
title_full The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations
title_fullStr The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations
title_full_unstemmed The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations
title_sort The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations
dc.creator.none.fl_str_mv Caballero, Nirvana Belén
Zuriaga, Mariano Jose
Carignano, Marcelo
Serra, Pablo
author Caballero, Nirvana Belén
author_facet Caballero, Nirvana Belén
Zuriaga, Mariano Jose
Carignano, Marcelo
Serra, Pablo
author_role author
author2 Zuriaga, Mariano Jose
Carignano, Marcelo
Serra, Pablo
author2_role author
author
author
dc.subject.none.fl_str_mv Dinámica Molecular
Cristales plásticos
Relajación
Correlaciones
topic Dinámica Molecular
Cristales plásticos
Relajación
Correlaciones
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl 3Br. We investigated the short-range orientational order using a recently developed classification method and we found that both phases behave in a very similar way. The only differences occur at very short molecular separations, which are shown to be very rare. The rotational dynamics was explored using time correlation functions of the molecular bonds. We found that the relaxation dynamics corresponds to an isotropic diffusive mode for the liquid phase but departs from this behavior as the temperature is decreased and the system transitions into the plastic phase. © 2012 American Institute of Physics.
Fil: Caballero, Nirvana Belén. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Comision Nacional de Energía Atómica. Gerencia de Área Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Bariloche). División Dispositivos y Sensores; Argentina
Fil: Zuriaga, Mariano Jose. 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: Carignano, Marcelo. Northwestern University; Estados Unidos
Fil: Serra, Pablo. 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
description We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl 3Br. We investigated the short-range orientational order using a recently developed classification method and we found that both phases behave in a very similar way. The only differences occur at very short molecular separations, which are shown to be very rare. The rotational dynamics was explored using time correlation functions of the molecular bonds. We found that the relaxation dynamics corresponds to an isotropic diffusive mode for the liquid phase but departs from this behavior as the temperature is decreased and the system transitions into the plastic phase. © 2012 American Institute of Physics.
publishDate 2012
dc.date.none.fl_str_mv 2012-03-07
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/11336/191042
Caballero, Nirvana Belén; Zuriaga, Mariano Jose; Carignano, Marcelo; Serra, Pablo; The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations; American Institute of Physics; Journal of Chemical Physics; 136; 9; 7-3-2012; 1-8
0021-9606
1089-7690
CONICET Digital
CONICET
url http://hdl.handle.net/11336/191042
identifier_str_mv Caballero, Nirvana Belén; Zuriaga, Mariano Jose; Carignano, Marcelo; Serra, Pablo; The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations; American Institute of Physics; Journal of Chemical Physics; 136; 9; 7-3-2012; 1-8
0021-9606
1089-7690
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.3692605
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.3692605
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
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
_version_ 1844612990997889024
score 13.070432

Publicaciones similares