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dc.contributor.authorSala Viñas, Jonàs
dc.contributor.authorGuàrdia Manuel, Elvira
dc.contributor.authorMartí Rabassa, Jordi
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.date.accessioned2010-06-21T16:11:35Z
dc.date.available2010-06-21T16:11:35Z
dc.date.created2010-06-03
dc.date.issued2010-06-03
dc.identifier.citationSala, J.; Guàrdia, E.; Martí, J. Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model. "The Journal of Chemical Physics", 03 Juny 2010, vol. 132, núm. 21, p. 214505-1-214505-11.
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/2117/7772
dc.description.abstractThe study of NaCl solutions in water at finite concentration, explicitly including polarization in water molecules and ions, has been carried out by molecular dynamics simulations. A comparison of the RPOL polarizable model with the rigid SPC/E potential for water has been included. Structure obtained with the two models does not show significant differences, although some deviations in the NaNa radial distribution functions at all concentrations are observed. Dielectric properties such as total and molecular dipole moment correlation functions revealed decay times of the order of 10 ps, roughly independent of concentration. The analysis of electric conductivity by means of current-current correlation functions also included the calculation of cross terms corresponding to dipole moment-current correlations, which proved to be non-neglectable at short times and especially relevant at high concentrations (m = 4 mol kg−1). Frequency dependent dielectric constants and conductivities have been computed and the role of cross correlations has been analyzed. In all cases both concentration and cross correlations have significant influence in the results
dc.language.isoeng
dc.publisherAmerican Institute of Physics (AIP)
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.lcshMolecular dynamics
dc.subject.lcshIonic structure
dc.titleEffects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model
dc.typeArticle
dc.subject.lemacDinàmica molecular
dc.subject.lemacIons
dc.contributor.groupUniversitat Politècnica de Catalunya. SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity
dc.identifier.doi10.1063/1.3429253
dc.relation.publisherversionhttp://jcp.aip.org/jcpsa6/v132/i21/p214505_s1
dc.rights.accessRestricted access - publisher's policy
local.identifier.drac2560506
dc.description.versionPostprint (published version)
local.citation.authorSala, J.; Guàrdia, E.; Martí, J.
local.citation.publicationNameThe Journal of Chemical Physics
local.citation.volume132
local.citation.number21
local.citation.startingPage214505-1
local.citation.endingPage214505-11


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