Polarizability Effects On The Structure And Dynamics Of Ionic Liquids

dc.creatorCavalcante A.D.O.
dc.creatorRibeiro M.C.C.
dc.creatorSkaf M.S.
dc.date2014
dc.date2015-06-25T17:52:42Z
dc.date2015-11-26T14:18:44Z
dc.date2015-06-25T17:52:42Z
dc.date2015-11-26T14:18:44Z
dc.date.accessioned2018-03-28T21:20:04Z
dc.date.available2018-03-28T21:20:04Z
dc.identifier
dc.identifierJournal Of Chemical Physics. American Institute Of Physics Inc., v. 140, n. 14, p. - , 2014.
dc.identifier219606
dc.identifier10.1063/1.4869143
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-84898985246&partnerID=40&md5=978c53defc6598f0d21e10c948baa7ff
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/86319
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/86319
dc.identifier2-s2.0-84898985246
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1243730
dc.descriptionPolarization effects on the structure and dynamics of ionic liquids are investigated using molecular dynamics simulations. Four different ionic liquids were simulated, formed by the anions Cl- and PF6 -, treated as single fixed charge sites, and the 1-n-alkyl-3- methylimidazolium cations (1-ethyl and 1-butyl-), which are polarizable. The partial charge fluctuation of the cations is provided by the electronegativity equalization model (EEM) and a complete parameter set for the cations electronegativity (χ) and hardness (J) is presented. Results obtained from a non-polarizable model for the cations are also reported for comparison. Relative to the fixed charged model, the equilibrium structure of the first solvation shell around the imidazolium cations shows that inclusion of EEM polarization forces brings cations closer to each other and that anions are preferentially distributed above and below the plane of the imidazolium ring. The polarizable model yields faster translational and reorientational dynamics than the fixed charges model in the rotational-diffusion regime. In this sense, the polarizable model dynamics is in better agreement with the experimental data. © 2014 AIP Publishing LLC.
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dc.languageen
dc.publisherAmerican Institute of Physics Inc.
dc.relationJournal of Chemical Physics
dc.rightsaberto
dc.sourceScopus
dc.titlePolarizability Effects On The Structure And Dynamics Of Ionic Liquids
dc.typeArtículos de revistas


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