ArticleProceedings of the National Academy of Sciences of the United States of America2011
Probing surface tension additivity on chemically heterogeneous surfaces by a molecular approach.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Wettability of Two-Dimensional Carbon Allotropes from Molecular Simulations.Molecules (Basel, Switzerland) · 2025Article
- Context Dependency of Hydrophobicity in Intrinsically Disordered Proteins: Insights from a New Dewetting Free Energy-Based Hydrophobicity Scale.The journal of physical chemistry. B · 2025Article
- Backbone Hydration ofMolecular physics · 2024Article
- Learning the relationship between nanoscale chemical patterning and hydrophobicity.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- A minireview on the perturbation effects of polar groups to direct nanoscale hydrophobic interaction and amphiphilic peptide assembly.RSC advances · 2021Review
- Identifying hydrophobic protein patches to inform protein interaction interfaces.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- Keratinocyte-Specific Peptide-Based Surfaces for Hemidesmosome Upregulation and Prevention of Bacterial Colonization.ACS biomaterials science & engineering · 2020Article
- Computational discovery of chemically patterned surfaces that effect unique hydration water dynamics.Proceedings of the National Academy of Sciences of the United States of America · 2018Article
- Phase Diagram of Water Confined by Graphene.Scientific reports · 2018Article
- Hydrophobicity of proteins and nanostructured solutes is governed by topographical and chemical context.Proceedings of the National Academy of Sciences of the United States of America · 2017Article
- Force fields for simulating the interaction of surfaces with biological molecules.Interface focus · 2016Review
- Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations.Journal of computational chemistry · 2015Article
- Beyond Cassie equation: local structure of heterogeneous surfaces determines the contact angles of microdroplets.Scientific reports · 2014Article
- Superwetting of TiO2 by light-induced water-layer growth via delocalized surface electrons.Proceedings of the National Academy of Sciences of the United States of America · 2014Article
- Unraveling the hydrophobic effect, one molecule at a time.Proceedings of the National Academy of Sciences of the United States of America · 2011Article
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Authors and funding
3 authors.
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Abstract
Surface free energy of a chemically heterogeneous surface is often treated as an approximately additive quantity through the Cassie equation [Cassie ABD (1948) Discuss Faraday Soc 3:11-16]. However, deviations from additivity are common, and molecular interpretations are still lacking. We use molecular simulations to measure the microscopic analogue of contact angle, Θ(c), of aqueous nanodrops on heterogeneous synthetic and natural surfaces as a function of surface composition. The synthetic surfaces are layers of graphene functionalized with prototypical nonpolar and polar head group: methyl, amino, and nitrile. We demonstrate positive as well as negative deviations from the linear additivity. We show the deviations reflect the uneven exposure of mixture components to the solvent and the linear relation is recovered if fractions of solvent-accessible surface are used as the measure of composition. As the spatial variations in polarity become of larger amplitude, the linear relation can no longer be obtained. Protein surfaces represent such natural patterned surfaces, also characterized by larger patches and roughness. Our calculations reveal strong deviations from linear additivity on a prototypical surface comprising surface fragments of melittin dimer. The deviations reflect the disproportionately strong influence of isolated polar patches, preferential wetting, and changes in the position of the liquid interface above hydrophobic patches. Because solvent-induced contribution to the free energy of surface association grows as cos Θ(c), deviations of cos Θ(c) from the linear relation directly reflect nonadditive adhesive energies of biosurfaces.
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