Rotational relaxation characteristics of the monoclinic phase of CCl4

Autores
Zuriaga, Mariano Jose; Carignano, Marcelo; Serra, Pablo
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present a study of crystalline CCl4 spanning up to 10 orders of magnitude in time at temperaturesranging from 160 K to 190 K using molecular dynamics simulations. The relaxation processis studied using angular self correlation functions. The results show that each of the four nonequivalentmolecules of the monoclinic phase have a particular relaxation time. Two of the moleculesrelax in an exponential way and the two other molecules have a more complex behavior, especiallyat the lower temperatures. In all cases, the molecular rotations correspond to quick jumps betweenequivalent tetrahedral equilibrium positions.Most of these rotations are about the C3 symmetry axes,however at high temperatures, rotations about the C2 symmetry axes are observed as well. The waitingtime between rotations follows a Poisson distribution. The calculated relaxation times show anArrhenius behavior with different activation energy for different nonequivalent molecules, in linewith recently published findings of nuclear quadrupole resonance experiments.
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
disorder
dynamics
simularion
CCl4
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:11336/278577
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Rotational relaxation characteristics of the monoclinic phase of CCl4Zuriaga, Mariano JoseCarignano, MarceloSerra, PablodisorderdynamicssimularionCCl4https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We present a study of crystalline CCl4 spanning up to 10 orders of magnitude in time at temperaturesranging from 160 K to 190 K using molecular dynamics simulations. The relaxation processis studied using angular self correlation functions. The results show that each of the four nonequivalentmolecules of the monoclinic phase have a particular relaxation time. Two of the moleculesrelax in an exponential way and the two other molecules have a more complex behavior, especiallyat the lower temperatures. In all cases, the molecular rotations correspond to quick jumps betweenequivalent tetrahedral equilibrium positions.Most of these rotations are about the C3 symmetry axes,however at high temperatures, rotations about the C2 symmetry axes are observed as well. The waitingtime between rotations follows a Poisson distribution. The calculated relaxation times show anArrhenius behavior with different activation energy for different nonequivalent molecules, in linewith recently published findings of nuclear quadrupole resonance experiments.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; 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 Physics2011-07info: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/11336/278577Zuriaga, Mariano Jose; Carignano, Marcelo; Serra, Pablo; Rotational relaxation characteristics of the monoclinic phase of CCl4; American Institute of Physics; Journal of Chemical Physics; 135; 4; 7-2011; 445041-4450470021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.3614417info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-02-06T12:29:30Zoai:ri.conicet.gov.ar:11336/278577instacron: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:34982026-02-06 12:29:30.719CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Rotational relaxation characteristics of the monoclinic phase of CCl4
title Rotational relaxation characteristics of the monoclinic phase of CCl4
spellingShingle Rotational relaxation characteristics of the monoclinic phase of CCl4
Zuriaga, Mariano Jose
disorder
dynamics
simularion
CCl4
title_short Rotational relaxation characteristics of the monoclinic phase of CCl4
title_full Rotational relaxation characteristics of the monoclinic phase of CCl4
title_fullStr Rotational relaxation characteristics of the monoclinic phase of CCl4
title_full_unstemmed Rotational relaxation characteristics of the monoclinic phase of CCl4
title_sort Rotational relaxation characteristics of the monoclinic phase of CCl4
dc.creator.none.fl_str_mv Zuriaga, Mariano Jose
Carignano, Marcelo
Serra, Pablo
author Zuriaga, Mariano Jose
author_facet Zuriaga, Mariano Jose
Carignano, Marcelo
Serra, Pablo
author_role author
author2 Carignano, Marcelo
Serra, Pablo
author2_role author
author
dc.subject.none.fl_str_mv disorder
dynamics
simularion
CCl4
topic disorder
dynamics
simularion
CCl4
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 study of crystalline CCl4 spanning up to 10 orders of magnitude in time at temperaturesranging from 160 K to 190 K using molecular dynamics simulations. The relaxation processis studied using angular self correlation functions. The results show that each of the four nonequivalentmolecules of the monoclinic phase have a particular relaxation time. Two of the moleculesrelax in an exponential way and the two other molecules have a more complex behavior, especiallyat the lower temperatures. In all cases, the molecular rotations correspond to quick jumps betweenequivalent tetrahedral equilibrium positions.Most of these rotations are about the C3 symmetry axes,however at high temperatures, rotations about the C2 symmetry axes are observed as well. The waitingtime between rotations follows a Poisson distribution. The calculated relaxation times show anArrhenius behavior with different activation energy for different nonequivalent molecules, in linewith recently published findings of nuclear quadrupole resonance experiments.
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 study of crystalline CCl4 spanning up to 10 orders of magnitude in time at temperaturesranging from 160 K to 190 K using molecular dynamics simulations. The relaxation processis studied using angular self correlation functions. The results show that each of the four nonequivalentmolecules of the monoclinic phase have a particular relaxation time. Two of the moleculesrelax in an exponential way and the two other molecules have a more complex behavior, especiallyat the lower temperatures. In all cases, the molecular rotations correspond to quick jumps betweenequivalent tetrahedral equilibrium positions.Most of these rotations are about the C3 symmetry axes,however at high temperatures, rotations about the C2 symmetry axes are observed as well. The waitingtime between rotations follows a Poisson distribution. The calculated relaxation times show anArrhenius behavior with different activation energy for different nonequivalent molecules, in linewith recently published findings of nuclear quadrupole resonance experiments.
publishDate 2011
dc.date.none.fl_str_mv 2011-07
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/11336/278577
Zuriaga, Mariano Jose; Carignano, Marcelo; Serra, Pablo; Rotational relaxation characteristics of the monoclinic phase of CCl4; American Institute of Physics; Journal of Chemical Physics; 135; 4; 7-2011; 445041-445047
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/278577
identifier_str_mv Zuriaga, Mariano Jose; Carignano, Marcelo; Serra, Pablo; Rotational relaxation characteristics of the monoclinic phase of CCl4; American Institute of Physics; Journal of Chemical Physics; 135; 4; 7-2011; 445041-445047
0021-9606
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/1.3614417
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_ 1856403126919102464
score 13.106097

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