{
  "abstract": "Rational design of polyacrylamide (PAAm) hydrogels involves linking local amide–water interactions to macroscopic properties. This study combines molecular dynamics (MD) simulations of “unit-cell” PAAm segments with experimental data to explore how the acrylamide (Ac) to N,N′ methylenebisacrylamide (BAc) molar ratio affects network structure and water dynamics. By modeling PAAm chains at ratios from 4:1 to 7:1, we reframe a covalently cross-linked network using a non-covalently self-assembling unitcell analogy, bridging oligomer-proxy and supramolecular modeling paradigms. Validating our findings against gravimetric swelling, FTIR, SEM, and oscillatory rheology data, we identify a two-stage assembly mechanism. Initially, amide groups undergo intrasegment electrostatic pre-organization, followed by inter-segment hydrogen-bonding.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemical Engineering",
    "Indian Institute of Technology Ropar",
    "Department of Chemical Engineering, Indian Institute of Technology Gandhinagar, Palaj, India, Gujarat-382055"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Miteshkumar Moirangthem"
    },
    {
      "affs": [
        2
      ],
      "name": "Tanu Tiwari"
    },
    {
      "affs": [
        2
      ],
      "name": "Karthik Pushpavanam"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Santosh Kumar Meena",
      "orcid": "0000-0003-0170-9110"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/17ksp50wntgj5.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008483/v1",
  "fulltext_url": null,
  "id": "17ksp50wntgj5",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008483/v1",
  "language": null,
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "1313|Hydrogels: synthesis, properties, applications"
    ]
  ],
  "openalex": "W7211933719",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008483/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-08",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/17ksp50wntgj5.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008483",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008483/v1"
    }
  ],
  "subjects": [
    {
      "field": "medicine",
      "origin": "openalex:1313|Hydrogels: synthesis, properties, applications",
      "subfield": "general"
    }
  ],
  "title": "Unit-Cell Molecular Dynamics Framework for Cross-Linked Hydrogels: Linking Cross-Link Density, Hydration Shells, and Swelling",
  "title_text": "Unit-Cell Molecular Dynamics Framework for Cross-Linked Hydrogels: Linking Cross-Link Density, Hydration Shells, and Swelling",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:17Z",
  "url": "https://research.draconitic.com/paper/17ksp50wntgj5",
  "venue": "ChemRxiv",
  "versions": []
}