{
  "abstract": "Cementitious materials are widely used for hazardous-waste encapsulation, yet molecular mechanisms governing heavy-metal ion retention across gel chemistries remain insufficiently resolved. Previous MD studies have focused on individual gel systems and pore-averaged metrics, limiting direct comparison across gel chemistries. Here, classical molecular dynamics simulations were used to investigate adsorption-controlled mobility of Pb2+, Ba2+, and Cs+ in nanopores of C-S-H, C-(N)-A-S-H, and N-A-S-H gels. Combining pore-averaged and spatially resolved diffusivity, residence-time analysis, ion-density profiles, 2D adsorption maps, radial distribution functions, coordination analysis, and interfacial binding-strength descriptors establishes a framework linking gel surface chemistry to mobility suppression while distinguishing local mobility from spatial ion partitioning effects on pore-averaged transport. Ion mobility is reduced in all gel nanopores relative to bulk, but the extent and mechanism vary strongly with gel chemistry. C-(N)-A-S-H with higher interfacial Al/Si substitution exhibits the strongest retention, driven by ion accumulation around Al-linked oxygen species via an ion-exchange-like mechanism with charge-balancing Na+. C-S-H immobilizes ions primarily through surface hydroxyl oxygens and Ca-mediated linkages, whereas N-A-S-H exhibits more distributed binding environments. Pb2+ and Ba2+ show broadly similar immobilization mechanisms, whereas Cs+ exhibits more gel-dependent interactions with silicate and aluminosilicate oxygen sites. A relative total binding strength (rTBS) descriptor shows a strong positive correlation with ion immobilization across gel types, ion species, and pore sizes. These results clarify gel- and ion-specific retention mechanisms and link interfacial binding strength to pore-averaged mobility suppression in idealized cementitious nanopores.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": "Journal reference: Journal of the American Ceramic Society 109, no. 10 (2026) e71311",
  "arxiv": "2605.11604",
  "author_total": 3,
  "authors": [
    {
      "name": "Weiqiang Chen"
    },
    {
      "name": "Qiyao He"
    },
    {
      "name": "Kai Gong"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/737ygtjcv4ehe.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2605.11604",
  "fulltext_url": null,
  "id": "737ygtjcv4ehe",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2605.11604",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "cond-mat.mtrl-sci"
    ],
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "arxiv",
      "physics.comp-ph"
    ]
  ],
  "openalex": null,
  "pdf_url": "https://arxiv.org/pdf/2605.11604",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-20",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/737ygtjcv4ehe.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:34:04Z",
      "native_id": "2605.11604",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2605.11604"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:physics.comp-ph",
      "subfield": "computational"
    },
    {
      "field": "physics",
      "origin": "arxiv:cond-mat.mtrl-sci",
      "subfield": "condensed-matter"
    }
  ],
  "title": "Gel-Chemistry-Controlled Heavy-Metal Transport and Retention in Cementitious Gel Nanopores: A Molecular Dynamics Study",
  "title_text": "Gel-Chemistry-Controlled Heavy-Metal Transport and Retention in Cementitious Gel Nanopores: A Molecular Dynamics Study",
  "type": "preprint",
  "updated_at": "2026-10-30T12:34:04Z",
  "url": "https://research.draconitic.com/paper/737ygtjcv4ehe",
  "venue": "arXiv",
  "versions": [
    {
      "doi": "10.1111/jace.71311",
      "pid": null,
      "relation": "published-as",
      "title": null,
      "venue": null
    }
  ]
}