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dc.contributor.authorGirotto, Matheuspt_BR
dc.contributor.authorMalossi, Rodrigo Mórpt_BR
dc.contributor.authorSantos, Alexandre Pereira dospt_BR
dc.contributor.authorLevin, Yanpt_BR
dc.date.accessioned2019-06-18T02:34:41Zpt_BR
dc.date.issued2018pt_BR
dc.identifier.issn0021-9606pt_BR
dc.identifier.urihttp://hdl.handle.net/10183/195873pt_BR
dc.description.abstractWe study, using Monte Carlo simulations, the density profiles and differential capacitance of ionic liquids confined by metal electrodes. To compute the electrostatic energy, we use the recently developed approach based on periodic Green’s functions. The method also allows us to easily calculate the induced charge on the electrodes permitting an efficient implementation of simulations in a constant electrostatic potential ensemble. To speed up the simulations further, we model the ionic liquid as a lattice Coulomb gas and precalculate the interaction potential between the ions.We show that the lattice model captures the transition between camel-shaped and bell-shaped capacitance curves—the latter characteristic of ionic liquids (strong coupling limit) and the former of electrolytes (weak coupling). We observe the appearance of a second peak in the differential capacitance at 0.5 V for 2:1 ionic liquids, as the packing fraction is increased. Finally, we show that ionic size asymmetry decreases substantially the capacitance maximum, when all other parameters are kept fixed.en
dc.format.mimetypeapplication/pdfpt_BR
dc.language.isoengpt_BR
dc.relation.ispartofThe journal of chemical physics. New York. Vol. 148, no. 19 (May 2018), 193829, 6 p.pt_BR
dc.rightsOpen Accessen
dc.subjectLíquidos iônicospt_BR
dc.subjectFuncoes de greenpt_BR
dc.subjectEletrostáticapt_BR
dc.subjectMétodo de Monte Carlopt_BR
dc.titleLattice model of ionic liquid confined by metal electrodespt_BR
dc.typeArtigo de periódicopt_BR
dc.identifier.nrb001094488pt_BR
dc.type.originEstrangeiropt_BR


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