ArticleThe journal of physical chemistry letters2024
Modeling Water Interactions with Graphene and Graphite via Force Fields Consistent with Experimental Contact Angles.
Article in The journal of physical chemistry letters, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Sub-diffractional infrared absorption of two-dimensional water.Nature communications · 2026Article
- Machine-learning enhanced simulations predict graphene is microscopically hydrophobic and not wetting transparent.Nature communications · 2026Article
- Adsorption of water on pristine graphene: a van der Waals density functional study with the vdW-C09 approach.Journal of molecular modeling · 2026Article
- Thirty years of contact angles reveal universal design rules for wetting control.Scientific reports · 2026Article
- Subnanometer Interfacial Hydrodynamics: Spatially Resolved Viscosity and Surface Friction.Nano letters · 2025Article
- Simple Model for Hydrophilic, Hydrophobic, and Angstrofluidic Features of Water Confined in Micropores: Effects of Pore Size and Surface Functionality on Mapping of Equilibrium Isotherm Types.Langmuir : the ACS journal of surfaces and colloids · 2025Article
- Exploring 2D Graphene-Based Nanomaterials for Biomedical Applications: A Theoretical Modeling Perspective.Small science · 2025Article
- Effect of surface charge on wettability and electrolyte behavior on graphene surfaces using molecular dynamic simulation.Scientific reports · 2025Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Accurate simulation models for water interactions with graphene and graphite are important for nanofluidic applications, but existing force fields produce widely varying contact angles. Our extensive review of the experimental literature reveals extreme variation among reported values of graphene-water contact angles and a clustering of graphite-water contact angles into groups of freshly exfoliated (60° ± 13°) and not-freshly exfoliated graphite surfaces. The carbon-oxygen dispersion energy for a classical force field is optimized with respect to this 60° graphite-water contact angle in the infinite-force-cutoff limit, which in turn yields a contact angle for unsupported graphene of 80°, in agreement with the mean of the experimental results. Interaction force fields for finite cutoffs are also derived. A method for calculating contact angles from pressure tensors of planar equilibrium simulations that is ideally suited to graphite and graphene surfaces is introduced. Our methodology is widely applicable to any liquid-surface combination.
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