{
  "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.",
  "abstract_shown": true,
  "affiliations": [
    "State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, College of Chemistry and Chemical Engineering",
    "Xiamen University",
    "Laboratory of AI for Electrochemistry (AI4EC",
    "IKKEM",
    "Department of Chemistry, University of Liverpool, Crown Street, Liverpool, United Kingdom, L69 7ZD",
    "Department of Materials, University of Manchester, Oxford Road, Manchester, United Kingdom, M13 9PL",
    "Department of Chemical Engineering",
    "University of Bath",
    "School of Chemical Science and Technology",
    "Yunnan University",
    "College of Materials",
    "Department of Chemistry, University of Manchester, Oxford Road, Manchester, United Kingdom, M13 9PL"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 15,
  "authors": [
    {
      "affs": [
        0,
        1,
        2,
        3,
        4
      ],
      "name": "Zixuan Wei",
      "orcid": "0000-0002-8854-279X"
    },
    {
      "affs": [
        5
      ],
      "name": "Ying Xiang"
    },
    {
      "affs": [
        6,
        7
      ],
      "name": "Hesam Makki"
    },
    {
      "affs": [
        0,
        1,
        2,
        3
      ],
      "name": "Wanlin Xu"
    },
    {
      "affs": [
        0,
        1,
        2,
        3
      ],
      "name": "Xingli Chen"
    },
    {
      "affs": [
        8,
        9
      ],
      "name": "Chao Deng"
    },
    {
      "affs": [
        0,
        1,
        2,
        3,
        10
      ],
      "name": "Sheng Bi"
    },
    {
      "affs": [
        0,
        1,
        2,
        3
      ],
      "name": "Xiaohui Yang"
    },
    {
      "affs": [
        0,
        1,
        2,
        3
      ],
      "name": "Yan Sun"
    },
    {
      "affs": [
        0,
        1,
        2,
        3
      ],
      "name": "Feng Wang"
    },
    {
      "affs": [
        8,
        9
      ],
      "name": "Jianhua Chen"
    },
    {
      "affs": [
        11
      ],
      "name": "Paola Carbone"
    },
    {
      "affs": [
        0,
        1,
        2,
        3
      ],
      "name": "Fujie Tang"
    },
    {
      "affs": [
        4
      ],
      "name": "Alessandro Troisi"
    },
    {
      "affs": [
        0,
        1,
        2,
        3
      ],
      "name": "Jun Cheng"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/7stndx40xpcsy.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009220/v1",
  "fulltext_url": null,
  "id": "7stndx40xpcsy",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009220/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2507|Conducting polymers and applications"
    ]
  ],
  "openalex": "W7213983025",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009220/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-21",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/7stndx40xpcsy.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:21Z",
      "native_id": "10.26434/chemrxiv.15009220",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009220/v2"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:2507|Conducting polymers and applications",
      "subfield": "materials-polymers"
    }
  ],
  "title": "Beyond Swelling: Electrochemical Doping Tunes the Balance between Ion Compensation and Exchange in a Hydrated Organic Mixed Ionic–Electronic Conductor",
  "title_text": "Beyond Swelling: Electrochemical Doping Tunes the Balance between Ion Compensation and Exchange in a Hydrated Organic Mixed Ionic–Electronic Conductor",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:21Z",
  "url": "https://research.draconitic.com/paper/7stndx40xpcsy",
  "venue": "ChemRxiv",
  "versions": []
}