Coarse-grained electrostatic model including ion-pairing equilibrium that explains DC and AC X-ray photoelectron spectroscopy measurements on ionic liquids

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buir.contributor.authorUzundal, Can Berk
buir.contributor.authorAydoğan-Göktürk, Pınar
buir.contributor.authorSüzer, Şefik
buir.contributor.authorÜlgüt, Burak
dc.citation.epage13200en_US
dc.citation.issueNumber21en_US
dc.citation.spage13192en_US
dc.citation.volumeNumber123en_US
dc.contributor.authorUzundal, Can Berken_US
dc.contributor.authorAydoğan-Göktürk, Pınaren_US
dc.contributor.authorSüzer, Şefiken_US
dc.contributor.authorÜlgüt, Buraken_US
dc.date.accessioned2020-02-14T09:24:50Z
dc.date.available2020-02-14T09:24:50Z
dc.date.issued2019
dc.departmentDepartment of Chemistryen_US
dc.description.abstractThe dynamics of the electrochemical double layer in ionic liquids can be experimentally probed by a number of experimental techniques. Earlier, we reported on the results of an X-ray photoelectron spectroscopic investigation under applied square-wave bias of two distinct frequencies. Our studies had revealed counterintuitive properties involving the physical and temporal progression of the effect of the electrochemical double layer that could not be modeled with conventional equivalent-circuit approaches. Herein, we present a new coarse-grained modeling methodology that accounts for particle diffusion, migration, and ion-association equilibrium. Our model is computationally efficient enough to be used to predict and match the results at extended time scales and distances of the experiment. Modeling efforts predict that a crucial component of the behavior is controlled by the ion-pairing equilibrium, an often overlooked aspect of ionic liquids.en_US
dc.identifier.doi10.1021/acs.jpcc.8b11665en_US
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11693/53357
dc.language.isoEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.isversionofhttps://dx.doi.org/10.1021/acs.jpcc.8b11665en_US
dc.source.titleJournal of Physical Chemistry Cen_US
dc.subjectSaltsen_US
dc.subjectElectrodesen_US
dc.subjectIonsen_US
dc.subjectSolventsen_US
dc.subjectX-ray photoelectron spectroscopyen_US
dc.titleCoarse-grained electrostatic model including ion-pairing equilibrium that explains DC and AC X-ray photoelectron spectroscopy measurements on ionic liquidsen_US
dc.typeArticleen_US

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