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Ionic Liquid for PEDOT:PSS Treatment. Ion Binding Free Energy in Water Revealing the Importance of Anion Hydrophobicity

Ionic Liquid for PEDOT:PSS Treatment. Ion Binding Free Energy in Water Revealing the Importance of Anion Hydrophobicity
Izarra, Ambroise deChoi, ChangwonJang, Yun HeeLansac, Yves
DGIST Authors
Izarra, Ambroise de; Choi, Changwon; Jang, Yun Hee; Lansac, Yves
Issue Date
Journal of Physical Chemistry B, 125(7), 1916-1923
Conducting polymersCrystallinityElectron mobilityFree energyHydrationHydrophobicityIonic liquidsMolecular dynamicsNegative ionsAnion hydrophobicityHydration free energiesHydrophobic anionsMolecular dynamics simulationsPedot:pss conducting polymersQuantitative criteriaUmbrella samplingWater solubilitiesIon exchangeBinding energy
Water solubility of PEDOT:PSS conducting polymer is achieved by PSS at the expense of disturbing the crystallinity and electron mobility of PEDOT. Recently, PEDOT crystallinity and electron mobility have been improved by treating the PEDOT:PSS aqueous solution with 1-ethyl-3-methylimidazolium- (EMIM-) based ionic liquids (IL) EMIM:X. The amount of such improvement varies drastically with the anion X coupled to EMIM cation in the IL. Herein, using umbrella-sampling molecular dynamics simulations on the aqueous solutions of a minimal model of PEDOT:PSS mixed with various EMIM:X ILs, we show that the solvation of each ion in water plays a major role in the free energies of ion binding and exchange. Anions X efficient for the improvement are weakly stabilized by hydration (i.e., hydrophobic) and prefer binding to hydrophobic PEDOT than to hydrophilic EMIM, favoring the ion exchange. In order to fulfill our design principle, a quantitative criterion based on hydration free energy is proposed to select efficient hydrophobic anions X. © 2021 American Chemical Society.
American Chemical Society
Related Researcher
  • Author Jang, Yun Hee CMMM Lab(Curious Minds Molecular Modeling Laboratory)
  • 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 EngineeringCMMM Lab(Curious Minds Molecular Modeling Laboratory)1. Journal Articles

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