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dc.contributor.authorGuàrdia Manuel, Elvira
dc.contributor.authorSkarmoutsos, Ioannis
dc.contributor.authorMasia, Marco
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.date.accessioned2015-09-16T08:14:50Z
dc.date.available2015-11-02T01:30:40Z
dc.date.created2015-07-23
dc.date.issued2015-07-23
dc.identifier.citationGuardia, E., Skarmoutsos, I., Masia, M. Hydrogen bonding and related properties in liquid water: a Car-Parrinello molecular dynamics simulation study. "Journal of physical chemistry B", 23 Juliol 2015, núm. 29, p. 8926-8938.
dc.identifier.issn1520-6106
dc.identifier.urihttp://hdl.handle.net/2117/76835
dc.description.abstractThe local hydrogen-bonding structure and dynamics of liquid water have been investigated using the Car-Parrinello molecular dynamics simulation technique. The radial distribution functions and coordination numbers around water molecules have been found to be strongly dependent on the number of hydrogen bonds formed by each molecule, revealing also the existence of local structural heterogeneities in the structure of the liquid. The results obtained have also revealed the strong effect of the local hydrogen-bonding network on the local tetrahedral structure and entropy. The investigation of the dynamics of the local hydrogen-bonding network in liquid water has shown that this network is very labile, and the hydrogen bonds break and reform very rapidly. Nevertheless, it has been found that the hydrogen-bonding states associated with the formation of four hydrogen bonds by a water molecule exhibit the largest survival probability and corresponding lifetime. The reorientational motions of water molecules have also been found to be strongly dependent on their initial hydrogen-bonding state. Finally, the dependence of the librational and vibrational modes of water molecules on the local hydrogen-bonding network has been carefully examined, revealing a significant effect upon the libration and bond-stretching peak frequencies. The calculated low frequency peaks come in agreement with previously reported interpretations of the experimental low-frequency Raman spectrum of liquid water.
dc.format.extent13 p.
dc.language.isoeng
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.lcshWater
dc.subject.otherLOW-FREQUENCY SPECTRUM
dc.subject.otherNORMAL-MODE ANALYSIS
dc.subject.other1ST PRINCIPLES
dc.subject.otherVIBRATIONAL-SPECTRUM
dc.subject.otherDENSITY
dc.subject.otherREORIENTATION
dc.subject.otherSPECTROSCOPY
dc.subject.otherMECHANISM
dc.subject.otherCONSTANTS
dc.subject.otherDIFFUSION
dc.titleHydrogen bonding and related properties in liquid water: a Car-Parrinello molecular dynamics simulation study
dc.typeArticle
dc.subject.lemacEnllaços d'hidrogen
dc.subject.lemacAigua
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
dc.identifier.doi10.1021/jp507196q
dc.description.peerreviewedPeer Reviewed
dc.rights.accessOpen Access
drac.iddocument16843565
dc.description.versionPostprint (author’s final draft)
upcommons.citation.authorGuardia, E., Skarmoutsos, I., Masia, M.
upcommons.citation.publishedtrue
upcommons.citation.publicationNameJournal of physical chemistry B
upcommons.citation.volume119
upcommons.citation.number29
upcommons.citation.startingPage8926
upcommons.citation.endingPage8938


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