Mostra el registre d'ítem simple

dc.contributor.authorRey Oriol, Rosendo
dc.contributor.authorHynes, James T.
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física
dc.date.accessioned2017-09-20T15:50:12Z
dc.date.available2019-09-02T00:25:54Z
dc.date.issued2017-09-01
dc.identifier.citationRey, R., Hynes, J. Translational versus rotational energy flow in water solvation dynamics. "Chemical physics letters", 1 Setembre 2017, vol. 683, p. 483-487.
dc.identifier.issn0009-2614
dc.identifier.urihttp://hdl.handle.net/2117/107837
dc.description.abstractEarly molecular dynamics simulations discovered an important asymmetry in the speed of water solvation dynamics for charge extinction and charge creation for an immersed solute, a feature representing a first demonstration of the breakdown of linear response theory. The molecular level mechanism of this asymmetry is examined here via a novel energy flux theoretical approach coupled to geometric probes. The results identify the effect as arising from the translational motions of the solute-hydrating water molecules rather than their rotational/librational motions, even though the latter are more rapid and dominate the energy flow.
dc.format.extent5 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 de fluids
dc.subject.lcshMolecular dynamics
dc.subject.otherWater solvation dynamics
dc.titleTranslational versus rotational energy flow in water solvation dynamics
dc.typeArticle
dc.subject.lemacDinàmica molecular
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.identifier.doi10.1016/j.cplett.2017.02.064
dc.relation.publisherversionhttp://www.sciencedirect.com/science/article/pii/S0009261417301811?via%3Dihub
dc.rights.accessOpen Access
local.identifier.drac21477574
dc.description.versionPostprint (author's final draft)
local.citation.authorRey, R.; Hynes, J.
local.citation.publicationNameChemical physics letters
local.citation.volume683
local.citation.startingPage483
local.citation.endingPage487


Fitxers d'aquest items

Thumbnail

Aquest ítem apareix a les col·leccions següents

Mostra el registre d'ítem simple