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Wettability of Two-Dimensional Carbon Allotropes from Molecular Simulations
Margaret E Thornton1, Serban G Zamfir1, Dusan Bratko1
1Department of Chemistry, Virginia Commonwealth University, Richmond, VA 23284, USA.
Molecules (Basel, Switzerland)
|August 14, 2025
Summary
This study used simulations to investigate how different carbon materials like graphene interact with water. All tested carbon allotropes showed similar weak hydrophilicity, leading to poor water dispersibility.
Area of Science:
- Materials Science
- Computational Chemistry
- Physical Chemistry
Background:
- Graphene and its derivatives exhibit unique properties.
- Understanding their interaction with water is crucial for applications.
Purpose of the Study:
- To compare the wetting behavior of various carbon allotropes with water.
- To investigate the influence of different carbon structures on hydrophilicity.
Main Methods:
- Utilized force-field Monte Carlo and Molecular Dynamics simulations.
- Employed atomistic and area-integrated surface/water potentials.
- Calculated wetting free energies and contact angles.
Main Results:
- All tested carbon allotropes (graphene, graphane, penta-graphene, γ-graphyne, ψ-graphene) displayed similar, weakly hydrophilic wetting behavior.
- Contact angles were consistently around 80 ± 10°, indicating modest hydration repulsion.
- Simulations showed that van der Waals attraction between carbon particles dominates over hydration repulsion.
Conclusions:
- The wetting behavior of these carbon allotropes is largely similar despite differences in their properties.
- Poor dispersibility in water is a common characteristic of these materials due to weak hydrophilicity.
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