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Monte Carlo simulations and mean-field modeling of electric double layers at weakly and moderately charged spherical macroions

dc.contributor.authorCaetano, Daniel L. Z.
dc.contributor.authorDe Carvalho, Sidney J. [UNESP]
dc.contributor.authorBossa, Guilherme V. [UNESP]
dc.contributor.authorMay, Sylvio
dc.contributor.institutionUniversidade Estadual de Campinas (UNICAMP)
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.contributor.institutionNorth Dakota State University
dc.date.accessioned2022-04-28T19:45:17Z
dc.date.available2022-04-28T19:45:17Z
dc.date.issued2021-09-01
dc.description.abstractMonte Carlo simulations are employed to determine the differential capacitance of an electric double layer formed by small size-symmetric anions and cations in the vicinity of weakly to moderately charged macroions. The influence of interfacial curvature is deduced by investigating spherical macroions, ranging from flat to moderately curved. We also calculate the differential capacitance using a previously developed mean-field model where, in addition to electrostatic interactions, the excluded volumes of the ions are taken into account using either the lattice-gas or the Carnahan-Starling equation of state. For both equations of state, we compare the mean-field model for arbitrary curvature with a recently developed second-order curvature expansion. Our Monte Carlo simulations predict an increase in the differential capacitance with growing macroion curvature if the surface charge density is small, whereas for moderately charged macroions the differential capacitance passes through a local minimum. Both mean-field models tend to somewhat overestimate the differential capacitance as compared with Monte Carlo simulations. At the same time, they do reproduce the curvature dependence of the differential capacitance, especially for small surface charge density. Our study suggests that the quality of mean-field modeling does not worsen when weakly or moderately charged macroions exhibit spherical curvature.en
dc.description.affiliationInstitute of Chemistry State University of Campinas (UNICAMP), São Paulo
dc.description.affiliationCenter for Computational Engineering and Sciences State University of Campinas (UNICAMP), São Paulo
dc.description.affiliationDepartment of Physics São Paulo State University (UNESP) Institute of Biosciences Humanities and Exact Sciences, São Paulo
dc.description.affiliationDepartment of Physics North Dakota State University
dc.description.affiliationUnespDepartment of Physics São Paulo State University (UNESP) Institute of Biosciences Humanities and Exact Sciences, São Paulo
dc.identifierhttp://dx.doi.org/10.1103/PhysRevE.104.034609
dc.identifier.citationPhysical Review E, v. 104, n. 3, 2021.
dc.identifier.doi10.1103/PhysRevE.104.034609
dc.identifier.issn2470-0053
dc.identifier.issn2470-0045
dc.identifier.scopus2-s2.0-85116018702
dc.identifier.urihttp://hdl.handle.net/11449/222528
dc.language.isoeng
dc.relation.ispartofPhysical Review E
dc.sourceScopus
dc.titleMonte Carlo simulations and mean-field modeling of electric double layers at weakly and moderately charged spherical macroionsen
dc.typeArtigo

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