{
  "abstract": "Pseudo-zwitterionic polymer electrolytes (PZPEs) are promising multifunctional copolymers for solid-state batteries, where efficient ion transport must be balanced against mechanical robustness. Here, we used non-equilibrium molecular dynamics (NEMD) simulations to determine how polymer composition, LiTFSI concentration, and copolymer sequence govern coupled transport and mechanical properties in MIL:PEGMbased PZPEs. A calibrated field-driven NEMD protocol enables ionic conductivity to be obtained within a few nanoseconds while preserving the equilibrium salt-concentration dependence. It is found that Li+ self-diffusion decreases with increasing salt concentration in PEGM-rich systems but can increase in MIL-rich systems, accompanied by a shift toward TFSI− rich coordination. Onsager analysis further shows that cation–anion correlations strongly influence electrophoretic mobility. The resulting conductivity–modulus maps reveal a clear trade-off: PEGM-rich systems are more conductive but softer, whereas MIL-rich systems are stiffer but less conductive. NEMD simulations suggest that salt concentration and copolymer sequence provide additional handles for tuning this balance.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry-Ångström Laboratory, Uppsala University, Lägerhyddsvägen 1, P. O. Box 538, Uppsala, Sweden, 75121",
    "POLYMAT, University of the Basque Country, Avenida Tolosa 72, Donostia-San Sebastián, Spain",
    "IKERBASQUE, Basque Foundation for Science, Plaza Euskadi 5, Bilbao, Spain, 48009",
    "Wallenberg Initiative Materials Science for Sustainability",
    "Uppsala University"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Jichen Li"
    },
    {
      "affs": [
        1
      ],
      "name": "Gabriele Lingua"
    },
    {
      "affs": [
        0
      ],
      "name": "Movaffaq Kateb"
    },
    {
      "affs": [
        0
      ],
      "name": "Kristina Edström"
    },
    {
      "affs": [
        1,
        2
      ],
      "name": "Nerea Casado"
    },
    {
      "affs": [
        0
      ],
      "name": "Daniel Brandell"
    },
    {
      "affs": [
        0,
        3,
        4
      ],
      "name": "Chao Zhang",
      "orcid": "0000-0002-7167-0840"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/6j8nwnjhpsc7v.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009238/v1",
  "fulltext_url": null,
  "id": "6j8nwnjhpsc7v",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009238/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",
      "2208|Advanced Battery Materials and Technologies"
    ]
  ],
  "openalex": "W7213976574",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009238/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-22",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/6j8nwnjhpsc7v.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:21Z",
      "native_id": "10.26434/chemrxiv.15009238",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009238/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "Transport and mechanical properties of pseudo-zwitterionic polymer electrolytes from non-equilibrium molecular dynamics simulations",
  "title_text": "Transport and mechanical properties of pseudo-zwitterionic polymer electrolytes from non-equilibrium molecular dynamics simulations",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:21Z",
  "url": "https://research.draconitic.com/paper/6j8nwnjhpsc7v",
  "venue": "ChemRxiv",
  "versions": []
}