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dc.contributor.authorRey Oriol, Rosendo
dc.contributor.authorHynes, James T.
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física
dc.date.accessioned2017-04-25T16:17:30Z
dc.date.available2018-02-17T01:30:28Z
dc.date.issued2017-02-16
dc.identifier.citationRey, R., Hynes, J. Solvation dynamics in liquid water: III: energy fluxes and structural changes. "Journal of physical chemistry B", 16 Febrer 2017, vol. 121, núm. 6, p. 1377-1385.
dc.identifier.issn1520-6106
dc.identifier.urihttp://hdl.handle.net/2117/103729
dc.description.abstractIn previous installments it has been shown how a detailed analysis of energy fluxes induced by electronic excitation of a solute can provide a quantitative understanding of the dominant molecular energy flow channels characterizing solvation—and in particular, hydration— relaxation dynamics. Here this work and power approach is complemented with a detailed characterization of the changes induced by such energy fluxes. We first examine the water solvent’s spatial and orientational distributions and the assorted energy fluxes in the various hydration shells of the solute to provide a molecular picture of the relaxation. The latter analysis is also used to address the issue of a possible “inverse snowball” effect, an ansatz concerning the time scales of the different hydration shells to reach equilibrium. We then establish a link between the instantaneous torque, exerted on the water solvent neighbors’ principal rotational axes immediately after excitation and the final energy transferred into those librational motions, which are the dominant short-time energy receptor.
dc.format.extent9 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.lcshEnergy transfer
dc.titleSolvation dynamics in liquid water: III: energy fluxes and structural changes
dc.typeArticle
dc.subject.lemacTransferència d'energia
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.identifier.doi10.1021/acs.jpcb.6b11805
dc.relation.publisherversionhttp://pubs.acs.org/doi/abs/10.1021/acs.jpcb.6b11805
dc.rights.accessOpen Access
local.identifier.drac20096667
dc.description.versionPostprint (author's final draft)
local.citation.authorRey, R.; Hynes, J.
local.citation.publicationNameJournal of physical chemistry B
local.citation.volume121
local.citation.number6
local.citation.startingPage1377
local.citation.endingPage1385


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