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Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane
dc.contributor.author | Perez, Silvina C. |
dc.contributor.author | Zuriaga, Jose Mariano |
dc.contributor.author | Serra, Pablo |
dc.contributor.author | Wolfenson, Alberto |
dc.contributor.author | Negrier, Philippe |
dc.contributor.author | Tamarit Mur, José Luis |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament de Física |
dc.date.accessioned | 2016-04-04T10:36:50Z |
dc.date.available | 2016-10-07T00:30:30Z |
dc.date.issued | 2015-10-07 |
dc.identifier.citation | Perez, S., Zuriaga, J., Serra, P., Wolfenson, A., Negrier, P., Tamarit, J. Ll. Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane. "Journal of chemical physics", 07 Octubre 2015, vol. 143, núm. 13, p. 134502-1-134502-8. |
dc.identifier.issn | 0021-9606 |
dc.identifier.uri | http://hdl.handle.net/2117/85105 |
dc.description.abstract | A thorough characterization of the gamma, beta, 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 beta phase. In the beta phase, and from MDS, these reorientations are attributed to two possible movements, i.e., a 180 degrees reorientation around the C-2 molecular symmetry axis and a reorientation of the molecule between two non-equivalent positions. In the glass phase, the spin-lattice relaxation time T-1 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 |
dc.language.iso | cat |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Física::Física molecular |
dc.subject | Àrees temàtiques de la UPC::Enginyeria química::Química física |
dc.subject.lcsh | Glass |
dc.subject.lcsh | Chemistry, Physical and theorical |
dc.subject.lcsh | Molecular dynamics |
dc.subject.other | Nuclear-quadrupole resonance |
dc.subject.other | Spin-lattice-relaxation |
dc.subject.other | Magnetic-resonance |
dc.subject.other | Temperature-dependence |
dc.subject.other | Molecular-dynamics |
dc.subject.other | Force-field |
dc.title | Dynamic characterization of crystalline and glass phases of deuterated 1,1,2,2 tetrachloroethane |
dc.type | Article |
dc.subject.lemac | Vidre |
dc.subject.lemac | Fisicoquímica |
dc.subject.lemac | Dinàmica molecular |
dc.contributor.group | Universitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials |
dc.identifier.doi | 10.1063/1.4931824 |
dc.relation.publisherversion | http://scitation.aip.org/content/aip/journal/jcp/143/13/10.1063/1.4931824 |
dc.rights.access | Open Access |
local.identifier.drac | 17363717 |
dc.description.version | Postprint (author's final draft) |
dc.relation.projectid | info:eu-repo/grantAgreement/MINECO//FIS2014-54734-P/ES/VIDRIOS ORGANICOS Y METALICOS: ESTRUCTURA, DINAMICA Y ESTABILIDAD/ |
local.citation.author | Perez, S.; Zuriaga, J.; Serra, P.; Wolfenson, A.; Negrier, P.; Tamarit, J. Ll. |
local.citation.publicationName | Journal of chemical physics |
local.citation.volume | 143 |
local.citation.number | 13 |
local.citation.startingPage | 134502-1 |
local.citation.endingPage | 134502-8 |
dc.identifier.pmid | 26450318 |
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