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dc.contributor.authorSkarmoutsos, Ioannis
dc.contributor.authorGuàrdia Manuel, Elvira
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.date.accessioned2010-05-28T17:46:50Z
dc.date.available2010-05-28T17:46:50Z
dc.date.created2009
dc.date.issued2009
dc.identifier.citationSkarmoutsos, I.; Guardia, E. Local structural effects and related dynamics in supercritical ethanol. 1. Mechanisms of local density reorganization and residence dynamics. "Journal of physical chemistry B", 2009, vol. 113, p. 8887-8897.
dc.identifier.issn1520-6106
dc.identifier.urihttp://hdl.handle.net/2117/7426
dc.description.abstractThe length scale effects on the relaxation processes describing the local density reorganization and residence dynamics of pure supercritical ethanol have been systematically investigated by employing molecular dynamics simulation techniques. The calculated static local density augmentation and enhancement values of ethanol have been found to be comparable to those of methanol at similar conditions but significantly lower than those of the strong associating fluid water, indicating thus the effect of hydrogen-bonding interactions on the creation of local density inhomogeneities in supercritical fluids. The bulk density dependence of local density reorganization dynamics has been studied as a function of the shell cutoff radius, revealing a significant change at length scales higher than the position of the first maximum of the radial pair distribution function. At length scales higher than this cutoff, the local density inhomogeneities affect more significantly the reorganization of the local environment and this becomes even more apparent at length scales corresponding to the second solvation shell radius. Additionally, the residence dynamics for the region extending up to the first solvation shell of ethanol was investigated, and the results obtained reveal that the density dependence of local density dynamics exhibit differences in correspondence to local density dynamics, something which becomes also apparent at length scales higher than the position of the first peak of the radial pair distribution function.
dc.format.extent11 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::Física molecular
dc.subject.lcshMolecular dynamics
dc.titleLocal structural effects and related dynamics in supercritical ethanol. 1. Mechanisms of local density reorganization and residence dynamics
dc.typeArticle
dc.subject.lemacDinàmica molecular
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
dc.identifier.doi10.1021/jp901020x
dc.relation.publisherversionhttp://pubs.acs.org/doi/pdfplus/10.1021/jp901020x?cookieSet=1
dc.rights.accessRestricted access - publisher's policy
drac.iddocument2192157
dc.description.versionPostprint (published version)
upcommons.citation.authorSkarmoutsos, I.; Guardia, E.
upcommons.citation.publishedtrue
upcommons.citation.publicationNameJournal of physical chemistry B
upcommons.citation.volume113
upcommons.citation.startingPage8887
upcommons.citation.endingPage8897
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