ArticleProceedings of the National Academy of Sciences of the United States of America2018
Computational discovery of chemically patterned surfaces that effect unique hydration water dynamics.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- Solution-like Water Transport Across Molecular to Macroscopic Length Scales in Crosslinked Poly(ethylene glycol diacrylate) Networks with Tailored Sidechains.Journal of polymer science (2020) · 2025Article
- Terahertz calorimetry spotlights the role of water in biological processes.Nature reviews. Chemistry · 2025Review
- 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
- Structure, Properties, and Applications of Silica Nanoparticles: Recent Theoretical Modeling Advances, Challenges, and Future Directions.Small (Weinheim an der Bergstrasse, Germany) · 2024Review
- Computation of Overhauser dynamic nuclear polarization processes reveals fundamental correlation between water dynamics, structure, and solvent restructuring entropy.Physical chemistry chemical physics : PCCP · 2024Article
- Programming Interfacial Porosity and Symmetry with Escherized Colloids.Journal of chemical theory and computation · 2024Article
- Structural features of interfacial water predict the hydrophobicity of chemically heterogeneous surfaces.Chemical science · 2023Article
- Inverse Design of Pore Wall Chemistry To Control Solute Transport and Selectivity.ACS central science · 2022Article
- Learning the relationship between nanoscale chemical patterning and hydrophobicity.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- Spectroscopic Fingerprints of Cavity Formation and Solute Insertion as a Measure of Hydration Entropic Loss and Enthalpic Gain.Angewandte Chemie (International ed. in English) · 2022Article
- Symmetry-derived structure directing agents for two-dimensional crystals of arbitrary colloids.Soft matter · 2021Article
- Article
- Molecular Fingerprints of Hydrophobicity at Aqueous Interfaces from Theory and Vibrational Spectroscopies.The journal of physical chemistry letters · 2021Article
- The key role of solvent in condensation: Mapping water in liquid-liquid phase-separated FUS.Biophysical journal · 2021Article
- Identifying hydrophobic protein patches to inform protein interaction interfaces.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- Affinity of small-molecule solutes to hydrophobic, hydrophilic, and chemically patterned interfaces in aqueous solution.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- Exploring the Hydration Water Character on Atomically Dislocated Surfaces by Surface Enhanced Raman Spectroscopy.ACS central science · 2020Article
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2 authors.
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No grant is acknowledged in the PubMed record.
Abstract
The interactions of water with solid surfaces govern their apparent hydrophobicity/hydrophilicity, influenced at the molecular scale by surface coverage of chemical groups of varied nonpolar/polar character. Recently, it has become clear that the precise patterning of surface groups, and not simply average surface coverage, has a significant impact on the structure and thermodynamics of hydration layer water, and, in turn, on macroscopic interfacial properties. Here we show that patterning also controls the dynamics of hydration water, a behavior frequently thought to be leveraged by biomolecules to influence functional dynamics, but yet to be generalized. To uncover the role of surface heterogeneities, we couple a genetic algorithm to iterative molecular dynamics simulations to design the patterning of surface functional groups, at fixed coverage, to either minimize or maximize proximal water diffusivity. Optimized surface configurations reveal that clustering of hydrophilic groups increases hydration water mobility, while dispersing them decreases it, but only if hydrophilic moieties interact with water through directional, hydrogen-bonding interactions. Remarkably, we find that, across different surfaces, coverages, and patterns, both the chemical potential for inserting a methane-sized hydrophobe near the interface and, in particular, the hydration water orientational entropy serve as strong predictors for hydration water diffusivity, suggesting that these simple thermodynamic quantities encode the way surfaces control water dynamics. These results suggest a deep and intriguing connection between hydration water thermodynamics and dynamics, demonstrating that subnanometer chemical surface patterning is an important design parameter for engineering solid-water interfaces with applications spanning separations to catalysis.
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