Dynamic heterogeneity in an orientational glass

Autores
Caballero, Nirvana Belén; Zuriaga, Mariano Jose; Tamarit, Josep Lluís; Serra, Pablo
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The family of compounds CBrnCl4-n has been proven helpful in unraveling microscopic mechanisms responsible for glassy behavior. Some of the family members show translational ordered phases with minimal disorder which appears to reveal glassy features, thus deserving special attention in the search for universal glass anomalies. In this work, we studied CBrCl3 dynamics by performing extensive molecular dynamics simulations. Molecules of this compound perform reorientational discrete jumps, where the atoms exchange equivalent positions among each other revealing a cage-orientational jump motion fully comparable to the cage-rototranslational jump motion in supercooled liquids. Correlation times were calculated from rotational autocorrelation functions showing good agreement with previous reported dielectric results. From mean waiting and persistence times calculated directly from trajectory results, we are able to explain which microscopic mechanisms lead to characteristic times associated with α- and β-relaxation times measured experimentally. We found that two nonequivalent groups of molecules have a longer characteristic time than the other two nonequivalent groups, both of them belonging to the asymmetric unit of the monoclinic (C2/c) lattice.
Fil: Caballero, Nirvana Belén. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; 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: Tamarit, Josep Lluís. Universidad Politécnica de Catalunya; España
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
Materia
HETEROGENEIDAD
DINAMICA
VIDRIOS
DINAMICA MOLECULAR
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acceso embargado
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
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Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/65458
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Dynamic heterogeneity in an orientational glassCaballero, Nirvana BelénZuriaga, Mariano JoseTamarit, Josep LluísSerra, PabloHETEROGENEIDADDINAMICAVIDRIOSDINAMICA MOLECULARhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The family of compounds CBrnCl4-n has been proven helpful in unraveling microscopic mechanisms responsible for glassy behavior. Some of the family members show translational ordered phases with minimal disorder which appears to reveal glassy features, thus deserving special attention in the search for universal glass anomalies. In this work, we studied CBrCl3 dynamics by performing extensive molecular dynamics simulations. Molecules of this compound perform reorientational discrete jumps, where the atoms exchange equivalent positions among each other revealing a cage-orientational jump motion fully comparable to the cage-rototranslational jump motion in supercooled liquids. Correlation times were calculated from rotational autocorrelation functions showing good agreement with previous reported dielectric results. From mean waiting and persistence times calculated directly from trajectory results, we are able to explain which microscopic mechanisms lead to characteristic times associated with α- and β-relaxation times measured experimentally. We found that two nonequivalent groups of molecules have a longer characteristic time than the other two nonequivalent groups, both of them belonging to the asymmetric unit of the monoclinic (C2/c) lattice.Fil: Caballero, Nirvana Belén. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; 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: Tamarit, Josep Lluís. Universidad Politécnica de Catalunya; EspañaFil: 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; ArgentinaAmerican Institute of Physics2017-11info:eu-repo/date/embargoEnd/2018-12-01info: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/11336/65458Caballero, Nirvana Belén; Zuriaga, Mariano Jose; Tamarit, Josep Lluís; Serra, Pablo; Dynamic heterogeneity in an orientational glass; American Institute of Physics; Journal of Chemical Physics; 147; 18; 11-2017; 1-8; 1845010021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/full/10.1063/1.5004671info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5004671info:eu-repo/semantics/embargoedAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:34:11Zoai:ri.conicet.gov.ar:11336/65458instacron: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 09:34:11.599CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Dynamic heterogeneity in an orientational glass
title Dynamic heterogeneity in an orientational glass
spellingShingle Dynamic heterogeneity in an orientational glass
Caballero, Nirvana Belén
HETEROGENEIDAD
DINAMICA
VIDRIOS
DINAMICA MOLECULAR
title_short Dynamic heterogeneity in an orientational glass
title_full Dynamic heterogeneity in an orientational glass
title_fullStr Dynamic heterogeneity in an orientational glass
title_full_unstemmed Dynamic heterogeneity in an orientational glass
title_sort Dynamic heterogeneity in an orientational glass
dc.creator.none.fl_str_mv Caballero, Nirvana Belén
Zuriaga, Mariano Jose
Tamarit, Josep Lluís
Serra, Pablo
author Caballero, Nirvana Belén
author_facet Caballero, Nirvana Belén
Zuriaga, Mariano Jose
Tamarit, Josep Lluís
Serra, Pablo
author_role author
author2 Zuriaga, Mariano Jose
Tamarit, Josep Lluís
Serra, Pablo
author2_role author
author
author
dc.subject.none.fl_str_mv HETEROGENEIDAD
DINAMICA
VIDRIOS
DINAMICA MOLECULAR
topic HETEROGENEIDAD
DINAMICA
VIDRIOS
DINAMICA MOLECULAR
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The family of compounds CBrnCl4-n has been proven helpful in unraveling microscopic mechanisms responsible for glassy behavior. Some of the family members show translational ordered phases with minimal disorder which appears to reveal glassy features, thus deserving special attention in the search for universal glass anomalies. In this work, we studied CBrCl3 dynamics by performing extensive molecular dynamics simulations. Molecules of this compound perform reorientational discrete jumps, where the atoms exchange equivalent positions among each other revealing a cage-orientational jump motion fully comparable to the cage-rototranslational jump motion in supercooled liquids. Correlation times were calculated from rotational autocorrelation functions showing good agreement with previous reported dielectric results. From mean waiting and persistence times calculated directly from trajectory results, we are able to explain which microscopic mechanisms lead to characteristic times associated with α- and β-relaxation times measured experimentally. We found that two nonequivalent groups of molecules have a longer characteristic time than the other two nonequivalent groups, both of them belonging to the asymmetric unit of the monoclinic (C2/c) lattice.
Fil: Caballero, Nirvana Belén. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; 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: Tamarit, Josep Lluís. Universidad Politécnica de Catalunya; España
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
description The family of compounds CBrnCl4-n has been proven helpful in unraveling microscopic mechanisms responsible for glassy behavior. Some of the family members show translational ordered phases with minimal disorder which appears to reveal glassy features, thus deserving special attention in the search for universal glass anomalies. In this work, we studied CBrCl3 dynamics by performing extensive molecular dynamics simulations. Molecules of this compound perform reorientational discrete jumps, where the atoms exchange equivalent positions among each other revealing a cage-orientational jump motion fully comparable to the cage-rototranslational jump motion in supercooled liquids. Correlation times were calculated from rotational autocorrelation functions showing good agreement with previous reported dielectric results. From mean waiting and persistence times calculated directly from trajectory results, we are able to explain which microscopic mechanisms lead to characteristic times associated with α- and β-relaxation times measured experimentally. We found that two nonequivalent groups of molecules have a longer characteristic time than the other two nonequivalent groups, both of them belonging to the asymmetric unit of the monoclinic (C2/c) lattice.
publishDate 2017
dc.date.none.fl_str_mv 2017-11
info:eu-repo/date/embargoEnd/2018-12-01
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/11336/65458
Caballero, Nirvana Belén; Zuriaga, Mariano Jose; Tamarit, Josep Lluís; Serra, Pablo; Dynamic heterogeneity in an orientational glass; American Institute of Physics; Journal of Chemical Physics; 147; 18; 11-2017; 1-8; 184501
0021-9606
CONICET Digital
CONICET
url http://hdl.handle.net/11336/65458
identifier_str_mv Caballero, Nirvana Belén; Zuriaga, Mariano Jose; Tamarit, Josep Lluís; Serra, Pablo; Dynamic heterogeneity in an orientational glass; American Institute of Physics; Journal of Chemical Physics; 147; 18; 11-2017; 1-8; 184501
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/url/http://aip.scitation.org/doi/full/10.1063/1.5004671
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5004671
dc.rights.none.fl_str_mv info:eu-repo/semantics/embargoedAccess
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eu_rights_str_mv embargoedAccess
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
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score 13.070432

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