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Peer-reviewedCC BYACS nanoscience Au

Hydrophilicity as Compensation of Hydrogen-Bond Defects at Graphene Oxide Interfaces.

  • Patrick R B Côrtes1,2
  • Nicolás A Loubet2
  • Mateus H Köhler3
  • José Rafael Bordin1,4
  • Gustavo A Appignanesi2
4 affiliations
  1. 1Departamento de Física, Instituto de Física e Matemática, Universidade Federal de Pelotas, 96010-610 Pelotas, Brazil.
  2. 2INQUISUR, Departamento de Química, Universidad Nacional Del Sur (UNS)-CONICET, Bahía Blanca B8000, Argentina.
  3. 3Departamento de Física, Universidade Federal de Santa Maria, 97105-900 Santa Maria, Brazil.
  4. 4Fachbereich Physik, Universität Konstanz, 78464 Konstanz, Germany.
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Abstract

Hydrophilicity is well-defined macroscopically, yet its molecular origin remains elusive. Here, molecular dynamics simulations combined with the V4S structural index are used to resolve hydrophilicity at the molecular-site level and quantify the spatial extent of hydration perturbations induced by oxygen functional groups at graphene oxide interfaces. We show that epoxy and hydroxyl groups induce distinct hydration regimes: hydroxyl groups form strong hydrogen bonds and stabilize the interfacial network over larger spatial ranges, whereas epoxy groups promote weaker, distorted interactions that disrupt local connectivity. This contrast demonstrates that chemically similar functionalities can generate qualitatively different interfacial responses, highlighting the central role of nanoscale heterogeneity. Within this framework, hydrophobicity emerges as the inability of a surface to compensate for hydrogen-bond defects in its hydration layer, providing a microscopic basis for wettability and guiding the design of carbon-based nanomaterials.

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Cite

BibTeXRIS
BibTeX
@article{cortes2026hydrophilicity,
  title = {{Hydrophilicity as Compensation of Hydrogen-Bond Defects at Graphene Oxide Interfaces.}},
  author = {Patrick R B Côrtes and Nicolás A Loubet and Mateus H Köhler and José Rafael Bordin and Gustavo A Appignanesi},
  journal = {ACS nanoscience Au},
  year = {2026},
  month = jul,
  doi = {10.1021/acsnanoscienceau.6c00063},
  url = {https://europepmc.org/article/MED/42921416},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Hydrophilicity as Compensation of Hydrogen-Bond Defects at Graphene Oxide Interfaces.
AU  - Patrick R B Côrtes
AU  - Nicolás A Loubet
AU  - Mateus H Köhler
AU  - José Rafael Bordin
AU  - Gustavo A Appignanesi
PY  - 2026
DA  - 2026/07/20
JO  - ACS nanoscience Au
DO  - 10.1021/acsnanoscienceau.6c00063
UR  - https://europepmc.org/article/MED/42921416
AB  - Hydrophilicity is well-defined macroscopically, yet its molecular origin remains elusive. Here, molecular dynamics simulations combined with the V4S structural index are used to resolve hydrophilicity at the molecular-site level and quantify the spatial extent of hydration perturbations induced by oxygen functional groups at graphene oxide interfaces. We show that epoxy and hydroxyl groups induce distinct hydration regimes: hydroxyl groups form strong hydrogen bonds and stabilize the interfacial network over larger spatial ranges, whereas epoxy groups promote weaker, distorted interactions that disrupt local connectivity. This contrast demonstrates that chemically similar functionalities can generate qualitatively different interfacial responses, highlighting the central role of nanoscale heterogeneity. Within this framework, hydrophobicity emerges as the inability of a surface to compensate for hydrogen-bond defects in its hydration layer, providing a microscopic basis for wettability and guiding the design of carbon-based nanomaterials.
SN  - 2694-2496
ER  -