Full metadata record
DC Field | Value | Language |
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dc.contributor.author | de Izarra, Ambroise | - |
dc.contributor.author | Choi, Changwon | - |
dc.contributor.author | Jang, Yun Hee | - |
dc.contributor.author | Lansac, Yves | - |
dc.date.accessioned | 2021-10-15T07:30:11Z | - |
dc.date.available | 2021-10-15T07:30:11Z | - |
dc.date.created | 2021-08-19 | - |
dc.date.issued | 2021-08 | - |
dc.identifier.issn | 1520-6106 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.11750/15519 | - |
dc.description.abstract | Conductivity enhancement of PEDOT:PSS via the morphological change of PEDOT-rich domains has been achieved by introducing a 1-ethyl-3-methylimidazolium (EMIM)-based ionic liquid (IL) into its aqueous solution, and the degree of such change varies drastically with the anion coupled to the EMIM cation constituting the IL. We carry out a series of molecular dynamics simulations on various simple model systems for the extremely complex mixtures of PEDOT:PSS and EMIM:X IL in water, varying the anion X, the IL concentration, the oligomer model of PEDOT:PSS, and the size of the model systems. The common characteristic found in all simulations is that although planar hydrophobic anions X are the most efficient for ion exchange between PEDOT:PSS and EMIM:X, they tend to bring together planar EMIM cations to PEDOT-rich domains, disrupting PEDOT I -stacks with PEDOT-X-EMIM intercalating layers. Nonplanar hydrophobic anions, which leave most of EMIM cations in water, are efficient for both ion exchange and the formation of extended PEDOT I -stacks, as observed in experiments. Based on such findings, we propose a design principle for new cations replacing EMIM; nonplanar hydrophilic cations combined with hydrophobic anions should improve IL efficiency for PEDOT:PSS treatment. © 2021 American Chemical Society. All rights reserved. | - |
dc.language | English | - |
dc.publisher | American Chemical Society | - |
dc.title | Molecular Dynamics of PEDOT:PSS Treated with Ionic Liquids. Origin of Anion Dependence Leading to Cation Design Principles | - |
dc.type | Article | - |
dc.identifier.doi | 10.1021/acs.jpcb.1c02445 | - |
dc.identifier.wosid | 000683807300035 | - |
dc.identifier.scopusid | 2-s2.0-85112267849 | - |
dc.identifier.bibliographicCitation | Journal of Physical Chemistry B, v.125, no.30, pp.8601 - 8611 | - |
dc.description.isOpenAccess | FALSE | - |
dc.subject.keywordPlus | Hydrophobicity | - |
dc.subject.keywordPlus | Ion exchange | - |
dc.subject.keywordPlus | Ionic liquids | - |
dc.subject.keywordPlus | Molecular dynamics | - |
dc.subject.keywordPlus | Negative ions | - |
dc.subject.keywordPlus | Positive ions | - |
dc.subject.keywordPlus | Anion dependence | - |
dc.subject.keywordPlus | Complex mixture | - |
dc.subject.keywordPlus | Conductivity enhancement | - |
dc.subject.keywordPlus | Design Principles | - |
dc.subject.keywordPlus | Hydrophobic anions | - |
dc.subject.keywordPlus | Molecular dynamics simulations | - |
dc.subject.keywordPlus | Morphological changes | - |
dc.subject.keywordPlus | Simple modeling | - |
dc.subject.keywordPlus | Conducting polymers | - |
dc.citation.endPage | 8611 | - |
dc.citation.number | 30 | - |
dc.citation.startPage | 8601 | - |
dc.citation.title | Journal of Physical Chemistry B | - |
dc.citation.volume | 125 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.type.docType | Article | - |
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