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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.accessioned2010-05-11T12:22:17Z
dc.date.available2010-05-11T12:22:17Z
dc.date.created2010-02
dc.date.issued2010-02
dc.identifier.citationSkarmoutsos, I.; Guardia, E. Effect of the local hydrogen bonding network on the reorientational and translational dynamics in supercritical water. "Journal of chemical physics", Febrer 2010, vol. 132, núm. 7, p. 1-10.
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/2117/7155
dc.description.abstractMolecular dynamics simulations have been performed in a wide range of densities along a near critical isotherm of supercritical water in order to reveal the interconnection between the local hydrogen bonding (HB) network and several related dynamic properties. The results obtained have revealed a significant slowing down of reorientational dynamics of the water molecules as the value of the number of hydrogen bond per molecule increases and this is reflected on the increase in the reorientational correlation times. The calculated reorientational times exhibit also an increasing trend by increasing the bulk density, and this effect is more pronounced in the case of the first-order Legendre reorientational correlation functions. A clear nonlinear dependence of the librational mode frequencies of the water molecules on the augmented local density around them has also been revealed. This result could be regarded as an additional support of experimental observations suggesting the use of a nonlinear relation when analyzing the density dependence of spectroscopic peak frequencies in order to extract information about local density augmentation in supercritical fluids. The HB dynamics have been also investigated, revealing a plateau in the calculated HB lifetimes at intermediate and higher liquidlike densities and a small increase at low, gaslike densities.
dc.format.extent10 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.lcshHydrogen bonds
dc.titleEffect of the local hydrogen bonding network on the reorientational and translational dynamics in supercritical water
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.doi10.1063/1.3305326
dc.relation.publisherversionhttp://jcp.aip.org/jcpsa6/v132/i7/p074502_s1
dc.rights.accessOpen Access
local.identifier.drac2192116
dc.description.versionPostprint (published version)
local.citation.authorSkarmoutsos, I.; Guardia, E.
local.citation.publicationNameJournal of chemical physics
local.citation.volume132
local.citation.number7
local.citation.startingPage1
local.citation.endingPage10


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