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dc.contributor.authorHenao Aristizábal, Andrés
dc.contributor.authorBusch, Sebastian
dc.contributor.authorGuàrdia Manuel, Elvira
dc.contributor.authorTamarit Mur, José Luis
dc.contributor.authorPardo Soto, Luis Carlos
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física
dc.date.accessioned2016-09-20T14:24:47Z
dc.date.available2017-06-23T00:30:25Z
dc.date.issued2016-06-22
dc.identifier.citationHenao, A., Busch, S., Guardia, E., Tamarit, J. Ll., Pardo, L. The structure of liquid water beyond the first hydration shell. "Physical chemistry chemical physics", 22 Juny 2016, vol. 18, p. 19420-19425.
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/2117/90080
dc.description.abstractTo date there is a general consensus on the structure of the first coordination shells of liquid water, namely tetrahedral short range order of molecules. In contrast, little is known about the structure at longer distances and the influence of the tetrahedral molecular arrangement of the first shells on the order at these length scales. An expansion of the distance dependent excess entropy is used in this contribution to find out which molecular arrangements are important at each distance range. This was done by splitting the excess entropy into two parts: one connected to the relative position of two molecules and the other one related to their relative orientation. A transition between two previously unknown regimes in liquid water is identified at a distance of about similar to 6 angstrom: from a predominantly orientational order at shorter distances to a regime at larger distances of up to similar to 9 angstrom where the order is predominantly positional and molecules are distributed with the same tetrahedral symmetry as the very first molecules.
dc.format.extent6 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.lcshEntropy
dc.subject.lcshComputer simulation
dc.subject.otherCoordination shell
dc.subject.otherEntropy
dc.subject.otherSimulation
dc.subject.otherDynamics
dc.subject.otherDensity
dc.subject.otherSystems
dc.subject.otherModels
dc.titleThe structure of liquid water beyond the first hydration shell
dc.typeArticle
dc.subject.lemacEntropia
dc.subject.lemacSimulació per ordinador
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.contributor.groupUniversitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials
dc.identifier.doi10.1039/c6cp00720a
dc.relation.publisherversionhttp://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C6CP00720A#!divAbstract
dc.rights.accessOpen Access
local.identifier.drac18821462
dc.description.versionPostprint (author's final draft)
local.citation.authorHenao, A.; Busch, S.; Guardia, E.; Tamarit, J. Ll.; Pardo, L.
local.citation.publicationNamePhysical chemistry chemical physics
local.citation.volume18
local.citation.startingPage19420
local.citation.endingPage19425


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