PMID- 34292746
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20210805
IS  - 1520-5207 (Electronic)
IS  - 1520-5207 (Linking)
VI  - 125
IP  - 30
DP  - 2021 Aug 5
TI  - Molecular Dynamics of PEDOT:PSS Treated with Ionic Liquids. Origin of Anion 
      Dependence Leading to Cation Design Principles.
PG  - 8601-8611
LID - 10.1021/acs.jpcb.1c02445 [doi]
AB  - 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 pi-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 pi-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.
FAU - de Izarra, Ambroise
AU  - de Izarra A
AD  - GREMAN, CNRS UMR 7347, Universite de Tours, 37200 Tours, France.
AD  - Department of Energy Science and Engineering, DGIST, 42988 Daegu, Korea.
FAU - Choi, Changwon
AU  - Choi C
AD  - Department of Energy Science and Engineering, DGIST, 42988 Daegu, Korea.
FAU - Jang, Yun Hee
AU  - Jang YH
AUID- ORCID: 0000-0002-6604-5813
AD  - Department of Energy Science and Engineering, DGIST, 42988 Daegu, Korea.
FAU - Lansac, Yves
AU  - Lansac Y
AUID- ORCID: 0000-0002-3955-417X
AD  - GREMAN, CNRS UMR 7347, Universite de Tours, 37200 Tours, France.
AD  - Department of Energy Science and Engineering, DGIST, 42988 Daegu, Korea.
AD  - Laboratoire de Physique des Solides, CNRS UMR 8502, Universite Paris-Saclay, 
      91405 Orsay, France.
LA  - eng
PT  - Journal Article
DEP - 20210722
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
SB  - IM
EDAT- 2021/07/23 06:00
MHDA- 2021/07/23 06:01
CRDT- 2021/07/22 17:14
PHST- 2021/07/23 06:00 [pubmed]
PHST- 2021/07/23 06:01 [medline]
PHST- 2021/07/22 17:14 [entrez]
AID - 10.1021/acs.jpcb.1c02445 [doi]
PST - ppublish
SO  - J Phys Chem B. 2021 Aug 5;125(30):8601-8611. doi: 10.1021/acs.jpcb.1c02445. Epub 
      2021 Jul 22.