{
  "abstract": "Flexible metal–organic frameworks (MOFs) exhibit coupled adsorption-deformation behavior that cannot be captured in molecular detail by conventional rigid-framework simulations. We present an iterative hybrid GCMC/MD methodology that explicitly couples grand canonical Monte Carlo sampling of adsorbate configurations with isothermal–isobaric molecular dynamics relaxation of the framework structure, using a Metropolis acceptance criterion in the osmotic ensemble to ensure thermodynamic consistency. Applied to argon adsorption on ZIF-8 at 87.3 K, the method quantitatively reproduces the experimental stepped isotherm characteristic of the gate-opening transition between low pressure (LP) and high pressure (HP) conformations and predicts nonmonotonic strain isotherm with initial contraction (∼0.5%) at low loadings followed by expansion (∼0.7%) during gate-opening. In addition, the elastic modulus variation upon loading is calculated from the volume fluctuations. The simulations reveal and quantify the molecular mechanism of gate-opening through cooperative linker reorientation from a unimodal swing angle distribution centered at 0° to a bimodal distribution peaked at ± 23°. The proposed approach is computationally efficient, yielding converged strain and compressibility isotherms within an accessible number of iterations, and provides a general framework for predicting adsorption-induced structural transitions in flexible porous materials without a priori knowledge of end point structures.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemical and Biochemical Engineering, Rutgers University, Piscataway, New Jersey 08854, United States"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Nicholas J. Corrente",
      "orcid": "0000-0001-5765-1806"
    },
    {
      "affs": [
        0
      ],
      "name": "Kaelyn Chang"
    },
    {
      "affs": [
        0
      ],
      "name": "Muhtasim Noor"
    },
    {
      "affs": [
        0
      ],
      "name": "Alexander V. Neimark",
      "orcid": "0000-0002-3443-0389"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/exs42qb9x5ydb.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jctc.6c01243",
  "fulltext_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13718537/",
  "id": "exs42qb9x5ydb",
  "issns": [
    "1549-9618",
    "1549-9626"
  ],
  "landing_url": "https://doi.org/10.1021/acs.jctc.6c01243",
  "language": "en",
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Article"
    ],
    [
      "heading",
      "Statistical Mechanics"
    ],
    [
      "openalex",
      "1604|Metal-Organic Frameworks: Synthesis and Applications"
    ]
  ],
  "openalex": "W7163133409",
  "pdf_url": "https://pubs.acs.org/jctcce/article-pdf/doi/10.1021/acs.jctc.6c01243/68765949/acs.jctc.6c01243.pdf",
  "pmcid": "PMC13718537",
  "pmid": "42842887",
  "published": "2026-10-07",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/exs42qb9x5ydb.ris",
  "sources": [
    {
      "first_seen": "2026-11-02T12:22:33Z",
      "native_id": "PMC13718537",
      "source": "pmc",
      "url": "https://doi.org/10.1021/acs.jctc.6c01243"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "openalex:1604|Metal-Organic Frameworks: Synthesis and Applications",
      "subfield": "inorganic"
    }
  ],
  "title": "A Thermodynamically Consistent Approach to Molecular Simulations of Adsorption-Induced Deformation and Structural Transitions in MOFs",
  "title_text": "A Thermodynamically Consistent Approach to Molecular Simulations of Adsorption-Induced Deformation and Structural Transitions in MOFs",
  "type": "peer-reviewed",
  "updated_at": "2026-11-02T12:22:33Z",
  "url": "https://research.draconitic.com/paper/exs42qb9x5ydb",
  "venue": "Journal of Chemical Theory and Computation",
  "versions": []
}