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Molecular Dynamics of PEDOT:PSS Treated with Ionic Liquids. Origin of Anion Dependence Leading to Cation Design Principles

Molecular Dynamics of PEDOT:PSS Treated with Ionic Liquids. Origin of Anion Dependence Leading to Cation Design Principles
de Izarra, AmbroiseChoi, ChangwonJang, Yun HeeLansac, Yves
DGIST Authors
de Izarra, AmbroiseChoi, ChangwonJang, Yun HeeLansac, Yves
Issued Date
HydrophobicityIon exchangeIonic liquidsMolecular dynamicsNegative ionsPositive ionsAnion dependenceComplex mixtureConductivity enhancementDesign PrinciplesHydrophobic anionsMolecular dynamics simulationsMorphological changesSimple modelingConducting polymers
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.
American Chemical Society
Related Researcher
  • 장윤희 Jang, Yun Hee 에너지공학과
  • Research Interests Multiscale molecular modeling (quantum mechanics calculation; molecular dynamics simulation) : Supercomputer-assisted molecular-level understanding of materials and their chemistry; which leads to rational design of high-performance organic-inorganic-hybrid materials for clean and renewable energy as well as low-energy-consumption electronic devices
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Department of Energy Science and Engineering CMMM Lab(Curious Minds Molecular Modeling Laboratory) 1. Journal Articles


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