{
  "abstract": "Metal–organic framework (MOF) quasi-solid electrolytes offer chemically tunable environments for ion transport, but the molecular roles of framework coordination and confined solvent remain unclear. Here, we combined solid-state nuclear magnetic resonance (ssNMR) measurements with molecular dynamics simulations to determine the Li+ transport mechanism in propylene carbonate-filled SU-102. Variable-temperature direct-and cross-polarization 7Li ssNMR reveal two distinct Li+ populations with different local tumbling dynamics. Our simulations identified Zr-associated, linkerassociated, and fully PC-solvated Li+ coordination environments. We found that Zrassociated sites provide the strongest thermodynamic stabilization, whereas the sitepersistence function decays more rapidly for linker-associated Li+ over the simulated interval. The linker-associated state exhibits the largest trial-weighted displacement, and linker-to-linker hopping is the most frequent classified event under the sampled fields, followed by Zr-to-Zr hopping. Chemical color-diffusion nonequilibrium molecular dynamics yielded an ionic conductivity of 1.34 ± 0.48 mS cm−1, the same order of magnitude as the experimental value of 0.52 mS cm−1. Together, our results support a picture in which PC-assisted hopping between linker sites contributes more strongly than vehicular diffusion of fully solvated ions under the simulated conditions. These findings identify the balance between ion–framework stabilization and facile site-to-site exchange as a key design principle for reticular quasi-solid electrolytes.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry",
    "University of California San Diego",
    "Department of Chemistry, Princeton University, Washington Road, Princeton, New Jersey, 08540",
    "Materials Science and Engineering"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Suman Saha"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Youhan Lu"
    },
    {
      "affs": [
        2
      ],
      "name": "Zhentao Yang"
    },
    {
      "affs": [
        2
      ],
      "name": "Julius J. Oppenheim"
    },
    {
      "name": "Vibhu Vardhan Singh"
    },
    {
      "affs": [
        2
      ],
      "name": "Mircea Dincă"
    },
    {
      "affs": [
        0,
        1,
        3
      ],
      "name": "Francesco Paesani",
      "orcid": "0000-0002-4451-1203"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/5tgwmkrv1p4b6.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008063/v1",
  "fulltext_url": null,
  "id": "5tgwmkrv1p4b6",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008063/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": "W7204794478",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-08-31",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/5tgwmkrv1p4b6.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008063",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008063/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "Molecular Origins of Lithium-Ion Transport in the Anionic Metal–Organic Framework SU-102",
  "title_text": "Molecular Origins of Lithium-Ion Transport in the Anionic Metal–Organic Framework SU-102",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:17Z",
  "url": "https://research.draconitic.com/paper/5tgwmkrv1p4b6",
  "venue": "ChemRxiv",
  "versions": []
}