Molecular kinetics of solid and liquid CHCl3

Autores
Caballero, Nirvana Belén; Zuriaga, Mariano Jose; Carignano, Marcelo A.; Serra, Pablo
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present a detailed analysis of the molecular kinetics of CHCl3 in a range of temperatures covering the solid and liquid phases. Using nuclear quadrupolar resonance we determine the relaxation times for the molecular rotations in solid at pre-melting conditions. Molecular dynamics simulations are used to characterize the rotational dynamics in the solid and liquid phases and to study the local structure of the liquid in terms of the molecular relative orientations. We find that in the pre-melting regime the molecules rotate about the C–H bond, but the rotations are isotropic in the liquid, even at supercooled conditions.
Fil: Caballero, Nirvana Belén. 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: Zuriaga, Mariano Jose. 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 A.. Qatar Environment and Energy Research Institute; Qatar
Fil: Serra, Pablo. 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. Qatar Environment and Energy Research Institute; Qatar
Materia
Chcl3
Molecular Dynamics
Solid And Liquid Phases
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:11336/25860
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Molecular kinetics of solid and liquid CHCl3Caballero, Nirvana BelénZuriaga, Mariano JoseCarignano, Marcelo A.Serra, PabloChcl3Molecular DynamicsSolid And Liquid Phaseshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We present a detailed analysis of the molecular kinetics of CHCl3 in a range of temperatures covering the solid and liquid phases. Using nuclear quadrupolar resonance we determine the relaxation times for the molecular rotations in solid at pre-melting conditions. Molecular dynamics simulations are used to characterize the rotational dynamics in the solid and liquid phases and to study the local structure of the liquid in terms of the molecular relative orientations. We find that in the pre-melting regime the molecules rotate about the C–H bond, but the rotations are isotropic in the liquid, even at supercooled conditions.Fil: Caballero, Nirvana Belén. 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: Zuriaga, Mariano Jose. 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 A.. Qatar Environment and Energy Research Institute; QatarFil: Serra, Pablo. 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. Qatar Environment and Energy Research Institute; QatarElsevier Science2013-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/25860Caballero, Nirvana Belén; Zuriaga, Mariano Jose; Carignano, Marcelo A.; Serra, Pablo; Molecular kinetics of solid and liquid CHCl3; Elsevier Science; Chemical Physics Letters; 585; 9-2013; 69-730009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2013.08.105info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0009261413011330info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:27:47Zoai:ri.conicet.gov.ar:11336/25860instacron: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:34982025-10-22 11:27:47.396CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Molecular kinetics of solid and liquid CHCl3
title Molecular kinetics of solid and liquid CHCl3
spellingShingle Molecular kinetics of solid and liquid CHCl3
Caballero, Nirvana Belén
Chcl3
Molecular Dynamics
Solid And Liquid Phases
title_short Molecular kinetics of solid and liquid CHCl3
title_full Molecular kinetics of solid and liquid CHCl3
title_fullStr Molecular kinetics of solid and liquid CHCl3
title_full_unstemmed Molecular kinetics of solid and liquid CHCl3
title_sort Molecular kinetics of solid and liquid CHCl3
dc.creator.none.fl_str_mv Caballero, Nirvana Belén
Zuriaga, Mariano Jose
Carignano, Marcelo A.
Serra, Pablo
author Caballero, Nirvana Belén
author_facet Caballero, Nirvana Belén
Zuriaga, Mariano Jose
Carignano, Marcelo A.
Serra, Pablo
author_role author
author2 Zuriaga, Mariano Jose
Carignano, Marcelo A.
Serra, Pablo
author2_role author
author
author
dc.subject.none.fl_str_mv Chcl3
Molecular Dynamics
Solid And Liquid Phases
topic Chcl3
Molecular Dynamics
Solid And Liquid Phases
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 detailed analysis of the molecular kinetics of CHCl3 in a range of temperatures covering the solid and liquid phases. Using nuclear quadrupolar resonance we determine the relaxation times for the molecular rotations in solid at pre-melting conditions. Molecular dynamics simulations are used to characterize the rotational dynamics in the solid and liquid phases and to study the local structure of the liquid in terms of the molecular relative orientations. We find that in the pre-melting regime the molecules rotate about the C–H bond, but the rotations are isotropic in the liquid, even at supercooled conditions.
Fil: Caballero, Nirvana Belén. 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: Zuriaga, Mariano Jose. 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 A.. Qatar Environment and Energy Research Institute; Qatar
Fil: Serra, Pablo. 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. Qatar Environment and Energy Research Institute; Qatar
description We present a detailed analysis of the molecular kinetics of CHCl3 in a range of temperatures covering the solid and liquid phases. Using nuclear quadrupolar resonance we determine the relaxation times for the molecular rotations in solid at pre-melting conditions. Molecular dynamics simulations are used to characterize the rotational dynamics in the solid and liquid phases and to study the local structure of the liquid in terms of the molecular relative orientations. We find that in the pre-melting regime the molecules rotate about the C–H bond, but the rotations are isotropic in the liquid, even at supercooled conditions.
publishDate 2013
dc.date.none.fl_str_mv 2013-09
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/11336/25860
Caballero, Nirvana Belén; Zuriaga, Mariano Jose; Carignano, Marcelo A.; Serra, Pablo; Molecular kinetics of solid and liquid CHCl3; Elsevier Science; Chemical Physics Letters; 585; 9-2013; 69-73
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/25860
identifier_str_mv Caballero, Nirvana Belén; Zuriaga, Mariano Jose; Carignano, Marcelo A.; Serra, Pablo; Molecular kinetics of solid and liquid CHCl3; Elsevier Science; Chemical Physics Letters; 585; 9-2013; 69-73
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.2013.08.105
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0009261413011330
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
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 12.982451

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