Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane
- Autores
- Perez, Silvina Claudia; Zuriaga, Mariano Jose; Serra, Pablo; Wolfenson, Alberto Enrique; Negrier, Philippe; Tamarit, Josep Lluis
- Año de publicación
- 2015
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- A thorough characterization of the γ, β, and glass phases of deuterated 1,1,2,2 tetrachloroethane (C2D2Cl4) via nuclear quadrupole resonance and Molecular Dynamic Simulations (MDSs) is reported. The presence of molecular reorientations was experimentally observed in the glass phase and in the β phase. In the β phase, and from MDS, these reorientations are attributed to two possible movements, i.e., a 180° reorientation around the C2 molecular symmetry axis and a reorientation of the molecule between two non-equivalent positions. In the glass phase, the spin-lattice relaxation time T1 is of the order of 16 times lower than in the crystalline phase and varies as T-1 below 100 K in good agreement with the strong quadrupolar relaxation observed in amorphous materials and in the glassy state of molecular organic systems. The activation energy of molecular reorientations in the glass phase (19 kJ/mol) is comparable to that observed in the glassy crystal of a "molecular cousin" compound, Freon 112 (C2F2Cl4), for the secondary β-relaxation. Moreover, the on-site orientational motion of tetrachloroethane molecules offers a new indirect evidence of the prominent role of such orientational disorder in glassy dynamics.
Fil: Perez, Silvina Claudia. 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: 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. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
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
Fil: Wolfenson, Alberto Enrique. 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. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina
Fil: Negrier, Philippe. Universite de Bordeaux; Francia
Fil: Tamarit, Josep Lluis. Universidad Politécnica de Catalunya. Departament de Física Enginyeria; España - Materia
-
molecular crystals
glass phases
molecular dynamics
nuclear quadrupole resonance - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/186039
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Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethanePerez, Silvina ClaudiaZuriaga, Mariano JoseSerra, PabloWolfenson, Alberto EnriqueNegrier, PhilippeTamarit, Josep Lluismolecular crystalsglass phasesmolecular dynamicsnuclear quadrupole resonancehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A thorough characterization of the γ, β, and glass phases of deuterated 1,1,2,2 tetrachloroethane (C2D2Cl4) via nuclear quadrupole resonance and Molecular Dynamic Simulations (MDSs) is reported. The presence of molecular reorientations was experimentally observed in the glass phase and in the β phase. In the β phase, and from MDS, these reorientations are attributed to two possible movements, i.e., a 180° reorientation around the C2 molecular symmetry axis and a reorientation of the molecule between two non-equivalent positions. In the glass phase, the spin-lattice relaxation time T1 is of the order of 16 times lower than in the crystalline phase and varies as T-1 below 100 K in good agreement with the strong quadrupolar relaxation observed in amorphous materials and in the glassy state of molecular organic systems. The activation energy of molecular reorientations in the glass phase (19 kJ/mol) is comparable to that observed in the glassy crystal of a "molecular cousin" compound, Freon 112 (C2F2Cl4), for the secondary β-relaxation. Moreover, the on-site orientational motion of tetrachloroethane molecules offers a new indirect evidence of the prominent role of such orientational disorder in glassy dynamics.Fil: Perez, Silvina Claudia. 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: 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. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; ArgentinaFil: 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; ArgentinaFil: Wolfenson, Alberto Enrique. 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. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; ArgentinaFil: Negrier, Philippe. Universite de Bordeaux; FranciaFil: Tamarit, Josep Lluis. Universidad Politécnica de Catalunya. Departament de Física Enginyeria; EspañaAmerican Institute of Physics2015-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/186039Perez, Silvina Claudia; Zuriaga, Mariano Jose; Serra, Pablo; Wolfenson, Alberto Enrique; Negrier, Philippe; et al.; Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane; American Institute of Physics; Journal of Chemical Physics; 143; 13; 10-2015; 1-90021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://scitation.aip.org/content/aip/journal/jcp/143/13/10.1063/1.4931824info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4931824info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:50:02Zoai:ri.conicet.gov.ar:11336/186039instacron: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:34982025-10-15 14:50:02.587CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| dc.title.none.fl_str_mv |
Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane |
| title |
Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane |
| spellingShingle |
Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane Perez, Silvina Claudia molecular crystals glass phases molecular dynamics nuclear quadrupole resonance |
| title_short |
Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane |
| title_full |
Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane |
| title_fullStr |
Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane |
| title_full_unstemmed |
Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane |
| title_sort |
Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane |
| dc.creator.none.fl_str_mv |
Perez, Silvina Claudia Zuriaga, Mariano Jose Serra, Pablo Wolfenson, Alberto Enrique Negrier, Philippe Tamarit, Josep Lluis |
| author |
Perez, Silvina Claudia |
| author_facet |
Perez, Silvina Claudia Zuriaga, Mariano Jose Serra, Pablo Wolfenson, Alberto Enrique Negrier, Philippe Tamarit, Josep Lluis |
| author_role |
author |
| author2 |
Zuriaga, Mariano Jose Serra, Pablo Wolfenson, Alberto Enrique Negrier, Philippe Tamarit, Josep Lluis |
| author2_role |
author author author author author |
| dc.subject.none.fl_str_mv |
molecular crystals glass phases molecular dynamics nuclear quadrupole resonance |
| topic |
molecular crystals glass phases molecular dynamics nuclear quadrupole resonance |
| purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| dc.description.none.fl_txt_mv |
A thorough characterization of the γ, β, and glass phases of deuterated 1,1,2,2 tetrachloroethane (C2D2Cl4) via nuclear quadrupole resonance and Molecular Dynamic Simulations (MDSs) is reported. The presence of molecular reorientations was experimentally observed in the glass phase and in the β phase. In the β phase, and from MDS, these reorientations are attributed to two possible movements, i.e., a 180° reorientation around the C2 molecular symmetry axis and a reorientation of the molecule between two non-equivalent positions. In the glass phase, the spin-lattice relaxation time T1 is of the order of 16 times lower than in the crystalline phase and varies as T-1 below 100 K in good agreement with the strong quadrupolar relaxation observed in amorphous materials and in the glassy state of molecular organic systems. The activation energy of molecular reorientations in the glass phase (19 kJ/mol) is comparable to that observed in the glassy crystal of a "molecular cousin" compound, Freon 112 (C2F2Cl4), for the secondary β-relaxation. Moreover, the on-site orientational motion of tetrachloroethane molecules offers a new indirect evidence of the prominent role of such orientational disorder in glassy dynamics. Fil: Perez, Silvina Claudia. 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: 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. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina 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 Fil: Wolfenson, Alberto Enrique. 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. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina Fil: Negrier, Philippe. Universite de Bordeaux; Francia Fil: Tamarit, Josep Lluis. Universidad Politécnica de Catalunya. Departament de Física Enginyeria; España |
| description |
A thorough characterization of the γ, β, and glass phases of deuterated 1,1,2,2 tetrachloroethane (C2D2Cl4) via nuclear quadrupole resonance and Molecular Dynamic Simulations (MDSs) is reported. The presence of molecular reorientations was experimentally observed in the glass phase and in the β phase. In the β phase, and from MDS, these reorientations are attributed to two possible movements, i.e., a 180° reorientation around the C2 molecular symmetry axis and a reorientation of the molecule between two non-equivalent positions. In the glass phase, the spin-lattice relaxation time T1 is of the order of 16 times lower than in the crystalline phase and varies as T-1 below 100 K in good agreement with the strong quadrupolar relaxation observed in amorphous materials and in the glassy state of molecular organic systems. The activation energy of molecular reorientations in the glass phase (19 kJ/mol) is comparable to that observed in the glassy crystal of a "molecular cousin" compound, Freon 112 (C2F2Cl4), for the secondary β-relaxation. Moreover, the on-site orientational motion of tetrachloroethane molecules offers a new indirect evidence of the prominent role of such orientational disorder in glassy dynamics. |
| publishDate |
2015 |
| dc.date.none.fl_str_mv |
2015-10 |
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info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
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article |
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publishedVersion |
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http://hdl.handle.net/11336/186039 Perez, Silvina Claudia; Zuriaga, Mariano Jose; Serra, Pablo; Wolfenson, Alberto Enrique; Negrier, Philippe; et al.; Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane; American Institute of Physics; Journal of Chemical Physics; 143; 13; 10-2015; 1-9 0021-9606 CONICET Digital CONICET |
| url |
http://hdl.handle.net/11336/186039 |
| identifier_str_mv |
Perez, Silvina Claudia; Zuriaga, Mariano Jose; Serra, Pablo; Wolfenson, Alberto Enrique; Negrier, Philippe; et al.; Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane; American Institute of Physics; Journal of Chemical Physics; 143; 13; 10-2015; 1-9 0021-9606 CONICET Digital CONICET |
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eng |
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eng |
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American Institute of Physics |
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American Institute of Physics |
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