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PreprintCC BY-NC-NDChemRxiv

Unit-Cell Molecular Dynamics Framework for Cross-Linked Hydrogels: Linking Cross-Link Density, Hydration Shells, and Swelling

  • Miteshkumar Moirangthem1,2
  • Tanu Tiwari3
  • Karthik Pushpavanam3
  • Santosh Kumar Meena1,2
  1. 1Department of Chemical Engineering
  2. 2Indian Institute of Technology Ropar
  3. 3Department of Chemical Engineering, Indian Institute of Technology Gandhinagar, Palaj, India, Gujarat-382055
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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.

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Cite

BibTeXRIS
BibTeX
@misc{moirangthem2026unitcell,
  title = {{Unit-Cell Molecular Dynamics Framework for Cross-Linked Hydrogels: Linking Cross-Link Density, Hydration Shells, and Swelling}},
  author = {Miteshkumar Moirangthem and Tanu Tiwari and Karthik Pushpavanam and Santosh Kumar Meena},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15008483/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008483/v1},
  note = {CC BY-NC-ND},
}
RIS
TY  - UNPB
TI  - Unit-Cell Molecular Dynamics Framework for Cross-Linked Hydrogels: Linking Cross-Link Density, Hydration Shells, and Swelling
AU  - Miteshkumar Moirangthem
AU  - Tanu Tiwari
AU  - Karthik Pushpavanam
AU  - Santosh Kumar Meena
PY  - 2026
DA  - 2026/09/08
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008483/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008483/v1
AB  - 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.
ER  -