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dc.contributor.authorMadurga, Sergio
dc.contributor.authorRey Castro, Carlos
dc.contributor.authorPastor, Isabel
dc.contributor.authorVilaseca i Font, Eudald
dc.contributor.authorDavid, Calin
dc.contributor.authorGarcés, Josep Lluís
dc.contributor.authorPuy Llorens, Jaume
dc.contributor.authorMas i Pujadas, Francesc
dc.date.accessioned2013-03-01T14:14:05Z
dc.date.available2013-03-01T14:14:05Z
dc.date.issued2011
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/10459.1/46471
dc.description.abstractIn this paper, we present a computer simulation study of the ion binding process at an ionizable surface using a semi-grand canonical Monte Carlo method that models the surface as a discrete distribution of charged and neutral functional groups in equilibrium with explicit ions modelled in the context of the primitive model. The parameters of the simulation model were tuned and checked by comparison with experimental titrations of carboxylated latex particles in the presence of different ionic strengths of monovalent ions. The titration of these particles was analysed by calculating the degree of dissociation of the latex functional groups vs. pH curves at different background salt concentrations. As the charge of the titrated surface changes during the simulation, a procedure to keep the electroneutrality of the system is required. Here, two approaches are used with the choice depending on the ion selected to maintain electroneutrality: counterion or coion procedures. We compare and discuss the difference between the procedures. The simulations also provided a microscopic description of the electrostatic double layer (EDL) structure as a function of pH and ionic strength. The results allow us to quantify the effect of the size of the background salt ions and of the surface functional groups on the degree of dissociation. The non-homogeneous structure of the EDL was revealed by plotting the counterion density profiles around charged and neutral surface functional groups. © 2011 American Institute of Physics.ca_ES
dc.language.isoengca_ES
dc.publisherAmerican Institute of Physicsca_ES
dc.relation.isformatofReproducció del document publicat a: https://doi.org/10.1063/1.3658484ca_ES
dc.relation.ispartofJournal of Chemical Physics, 2011, vol. 135, núm. 18, p. 184103-1/10ca_ES
dc.rights(c) American Institute of Physics, 2011ca_ES
dc.subjectDissociation
dc.subjectElectrochemistry
dc.subjectMonte Carlo methods
dc.subjectOrganic compounds
dc.subjectpH
dc.subject.otherDissociació (Química)ca_ES
dc.subject.otherElectroquímicaca_ES
dc.subject.otherMontecarlo, Mètode de
dc.titleA semi-grand canonical Monte Carlo simulation model for ion binding to ionizable surfaces: Proton binding of carboxylated latex particles as a case studyca_ES
dc.typearticleca_ES
dc.identifier.idgrec018216
dc.type.versionpublishedVersionca_ES
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.identifier.doihttps://doi.org/10.1063/1.3658484


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