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dc.contributor.authorRey Oriol, Rosendo
dc.contributor.authorHynes, James T.
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física
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.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.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.subjectÀrees temàtiques de la UPC::Física
dc.subject.lcshEnergy transfer
dc.titleSolvation dynamics in liquid water: III: energy fluxes and structural changes
dc.subject.lemacTransferència d'energia
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.rights.accessOpen Access
dc.description.versionPostprint (author's final draft)
local.citation.authorRey, R.; Hynes, J.
local.citation.publicationNameJournal of physical chemistry B

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