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dc.contributor.authorSesé Castel, Gemma
dc.contributor.authorOrtiz de Urbina Viade, Jordi
dc.contributor.authorPalomar, Ricardo
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.date.accessioned2013-06-21T13:00:21Z
dc.date.available2013-06-21T13:00:21Z
dc.date.created2012-09-17
dc.date.issued2012-09-17
dc.identifier.citationSese, G.; Ortiz de Urbina, J.; Palomar, R. Rotational dynamics of a dipolar supercooled liquid. "Journal of chemical physics", 17 Setembre 2012, vol. 137, núm. 11, p. 1-6.
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/2117/19612
dc.description.abstractWe study the rotational dynamics of a supercooled molecular liquid by means of molecular dynamics simulations. The system under investigation is composed of rigid diatomic molecules with an associate dipole moment. At room temperature, orientational correlations decrease rapidly with increasing distances. Upon cooling, angles between dipole moments of molecules within the first coordination shell decrease. As for the dynamical properties, rotational diffusion coefficients decrease with temperature at a smaller rate than translational diffusion coefficients do, and the critical temperature associated with the former is lower than the one corresponding to their translational counterparts. Translation and rotation about an inertial axis are uncorrelated, whereas some coupling between translation and dipole reorientation is obtained.
dc.format.extent6 p.
dc.language.isoeng
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshMolecular dynamics
dc.subject.lcshSupercooled liquids
dc.subject.othercooling
dc.subject.otherdiffusion
dc.subject.othermolecular dynamics method
dc.subject.othermolecular moments
dc.subject.othermolecular orientation
dc.subject.otherrotational states
dc.subject.othersupercooling
dc.subject.othertranslational states
dc.titleRotational dynamics of a dipolar supercooled liquid
dc.typeArticle
dc.subject.lemacDinàmica molecular
dc.subject.lemacLíquids
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
dc.identifier.doi10.1063/1.4752426
dc.relation.publisherversionhttp://jcp.aip.org/resource/1/jcpsa6/v137/i11/p114502_s1
dc.rights.accessOpen Access
drac.iddocument11025218
dc.description.versionPostprint (published version)
upcommons.citation.authorSese, G.; Ortiz de Urbina, J.; Palomar, R.
upcommons.citation.publishedtrue
upcommons.citation.publicationNameJournal of chemical physics
upcommons.citation.volume137
upcommons.citation.number11
upcommons.citation.startingPage1
upcommons.citation.endingPage6


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Except where otherwise noted, content on this work is licensed under a Creative Commons license: Attribution-NonCommercial-NoDerivs 3.0 Spain