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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/25860
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T09:58:29Zoai: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:34982025-09-29 09:58:29.546CONICET 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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1844613742177812480 |
score |
13.070432 |