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dc.contributor.authorPalomar, Ricardo
dc.contributor.authorSesé Castel, Gemma
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.date.accessioned2010-11-05T19:13:21Z
dc.date.available2010-11-05T19:13:21Z
dc.date.created2010-07-28
dc.date.issued2010-07-28
dc.identifier.citationPalomar, R.; Sesé, G. Microscopic dynamics of supercooled low weight alcohols. "The Journal of Chemical Physics", 28 Juliol 2010, vol. 133, núm. 4, p. 044501-044508.
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/2117/10156
dc.description.abstractDynamical properties of low weight alcohols have been analyzed both in the liquid and the supercooled states. Realistic interatomic potential models for methanol and ethanol have been used. The influence of temperature on the hydrogen-bonded structure has been undertaken. Remarkable similarities have been obtained in both systems. Velocity autocorrelation functions have been evaluated for molecules participating in zero, one, and two hydrogen bonds at a wide range of temperatures. A backscattering area preceded by a shoulder has been identified as a signature of this function when evaluated for the subset of molecules that participate in two hydrogen bonds. Memory functions have also been evaluated. Their initial decay depends only slightly upon temperature. A more marked temperature dependence is observed for the nonassociated molecules. For them, reasonable agreement with the mode-coupling approach predictions has been encountered.
dc.format.extent8 p.
dc.language.isoeng
dc.publisherAmerican Institute of Physics (AIP)
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.lcshHydrogen bonding
dc.subject.lcshOrganic compounds
dc.titleMicroscopic dynamics of supercooled low weight alcohols
dc.typeArticle
dc.subject.lemacEnllaç hidrogen
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.identifier.doi10.1063/1.3466749
dc.relation.publisherversionhttp://jcp.aip.org/resource/1/jcpsa6/v133/i4/p044501_s1
dc.rights.accessRestricted access - publisher's policy
local.identifier.drac2748837
dc.description.versionPostprint (published version)
local.citation.authorPalomar, R.; Sesé, G.
local.citation.publicationNameThe Journal of Chemical Physics
local.citation.volume133
local.citation.number4
local.citation.startingPage044501
local.citation.endingPage044508


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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