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PreprintCC BYChemRxiv

Beyond Swelling: Electrochemical Doping Tunes the Balance between Ion Compensation and Exchange in a Hydrated Organic Mixed Ionic–Electronic Conductor

  • Zixuan Wei1,2,3,4,5
  • Ying Xiang6
  • Hesam Makki7,8
  • Wanlin Xu1,2,3,4
  • Xingli Chen1,2,3,4
  • Chao Deng9,10
  • Sheng Bi1,2,3,4,11
  • Xiaohui Yang1,2,3,4
  • Yan Sun1,2,3,4
  • Feng Wang1,2,3,4
  • Jianhua Chen9,10
  • Paola Carbone12
3 more authors
  • Fujie Tang1,2,3,4
  • Alessandro Troisi5
  • Jun Cheng1,2,3,4
12 affiliations
  1. 1State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, College of Chemistry and Chemical Engineering
  2. 2Xiamen University
  3. 3Laboratory of AI for Electrochemistry (AI4EC
  4. 4IKKEM
  5. 5Department of Chemistry, University of Liverpool, Crown Street, Liverpool, United Kingdom, L69 7ZD
  6. 6Department of Materials, University of Manchester, Oxford Road, Manchester, United Kingdom, M13 9PL
  7. 7Department of Chemical Engineering
  8. 8University of Bath
  9. 9School of Chemical Science and Technology
  10. 10Yunnan University
  11. 11College of Materials
  12. 12Department of Chemistry, University of Manchester, Oxford Road, Manchester, United Kingdom, M13 9PL
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Abstract

Organic mixed ionic–electronic conductors (OMIECs) couple electronic doping to ion compensation and water reorganization. As doping increasing, molecular reorganization within the polymer–ion–water environment is thought to underlie the often nonmonotonic response of OMIEC devices, yet this process is essential for the understanding of structure-function relationship in related OMIEC devices but remains unclear. Current experimental investigations cannot reveal this molecular-level reorganization, and the conventional simulations cannot realistically capture how the microstructure evolves with doping. To address these limitations under experimentally relevant electrochemical conditions, we develop an ion-regulated quantum mechanics/molecular mechanics (QM/MM) grand-canonical molecular dynamics framework that operates at constant electrochemical potential and samples OMIECs across experimentally relevant doping levels.

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Cite

BibTeXRIS
BibTeX
@misc{wei2026beyond,
  title = {{Beyond Swelling: Electrochemical Doping Tunes the Balance between Ion Compensation and Exchange in a Hydrated Organic Mixed Ionic–Electronic Conductor}},
  author = {Zixuan Wei and Ying Xiang and Hesam Makki and Wanlin Xu and Xingli Chen and Chao Deng and Sheng Bi and Xiaohui Yang and Yan Sun and Feng Wang and Jianhua Chen and Paola Carbone and Fujie Tang and Alessandro Troisi and Jun Cheng},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15009220/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009220/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Beyond Swelling: Electrochemical Doping Tunes the Balance between Ion Compensation and Exchange in a Hydrated Organic Mixed Ionic–Electronic Conductor
AU  - Zixuan Wei
AU  - Ying Xiang
AU  - Hesam Makki
AU  - Wanlin Xu
AU  - Xingli Chen
AU  - Chao Deng
AU  - Sheng Bi
AU  - Xiaohui Yang
AU  - Yan Sun
AU  - Feng Wang
AU  - Jianhua Chen
AU  - Paola Carbone
AU  - Fujie Tang
AU  - Alessandro Troisi
AU  - Jun Cheng
PY  - 2026
DA  - 2026/09/21
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15009220/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009220/v1
AB  - Organic mixed ionic–electronic conductors (OMIECs) couple electronic doping to ion compensation and water reorganization. As doping increasing, molecular reorganization within the polymer–ion–water environment is thought to underlie the often nonmonotonic response of OMIEC devices, yet this process is essential for the understanding of structure-function relationship in related OMIEC devices but remains unclear. Current experimental investigations cannot reveal this molecular-level reorganization, and the conventional simulations cannot realistically capture how the microstructure evolves with doping. To address these limitations under experimentally relevant electrochemical conditions, we develop an ion-regulated quantum mechanics/molecular mechanics (QM/MM) grand-canonical molecular dynamics framework that operates at constant electrochemical potential and samples OMIECs across experimentally relevant doping levels.
ER  -