{
  "abstract": "UiO-66 is the most widely studied metal-organic framework, on account of its structural tunability given by its capacity of sustaining high amounts of point defects in its structure. Its synthesis mechanism is largely unknown, with only a few works mostly focused on the formation of the Zr-oxide cluster. In this work, a partially reactive force field to model UiO-66, nb-UiO-FF, is introduced. This force field incorporates node--ligand reactivity via a Morse potential and the introduction of dummy atoms to reproduce the anisotropic charge distribution of the Zr atoms in the node. nb-UiO-FF reproduces structural features of both UiO-66 and its isoreticular analog UiO-67 as well as framework stability with or without defects, activated or filled with N,N-dimethylformamide or ethanol. Defect generation and node--ligand binding energies are comparable with density functional theory values. The force field is further employed within a molecular dynamics scheme to study the early stages of solvothermal node--ligand binding. Species with structures corresponding to motifs present in UiO-66 are observed, along with other metastable species. This force field enables studying the self-assembly of UiO-66, as well as the formation of its point defects.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2605.19808",
  "author_total": 2,
  "authors": [
    {
      "name": "Akanksha Nawani"
    },
    {
      "name": "Rocio Semino"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/bvqk87yryt0sx.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2605.19808",
  "fulltext_url": null,
  "id": "bvqk87yryt0sx",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2605.19808",
  "language": null,
  "licence": "CC-BY-NC-ND-4.0",
  "licence_label": "CC BY-NC-ND 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "1604|Metal-Organic Frameworks: Synthesis and Applications"
    ]
  ],
  "openalex": "W7161754203",
  "pdf_url": "https://arxiv.org/pdf/2605.19808",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-15",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/bvqk87yryt0sx.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:29:50Z",
      "native_id": "2605.19808",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2605.19808"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Partially reactive force field for the UiO-66 metal-organic framework",
  "title_text": "Partially reactive force field for the UiO-66 metal-organic framework",
  "type": "preprint",
  "updated_at": "2026-10-30T12:29:50Z",
  "url": "https://research.draconitic.com/paper/bvqk87yryt0sx",
  "venue": "arXiv",
  "versions": []
}