ArticleProceedings of the National Academy of Sciences of the United States of America2017
Intrusion and extrusion of water in hydrophobic nanopores.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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Who cites it
25 citing papers in PubMed.
- Topology-Controlled Dipolar Ordering and Wetting Thermodynamics of Water in Hydrophobic Nanotubes.The journal of physical chemistry letters · 2026Article
- Article
- Onset of cavitation and vapor bubble development over hydrophilic and hydrophobic surfaces.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Effects of Size and Porosity on the Hydrophobicity of Hierarchical Nanoparticles.Nano letters · 2025Article
- Bubbles enable volumetric negative compressibility in metastable elastocapillary systems.Nature communications · 2024Article
- Mild-Temperature Supercritical Water Confined in Hydrophobic Metal-Organic Frameworks.Journal of the American Chemical Society · 2024Article
- The Challenge of Superhydrophobicity: Environmentally Facilitated Cassie-Wenzel Transitions and Structural Design.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Review
- Reversible Surface Energy Storage in Molecular-Scale Porous Materials.Molecules (Basel, Switzerland) · 2024Article
- Integrated Approach Including Docking, MD Simulations, and Network Analysis Highlights the Action Mechanism of the Cardiac hERG Activator RPR260243.Journal of chemical information and modeling · 2023Article
- Confined water-encapsulated activated carbon for capturing short-chain perfluoroalkyl and polyfluoroalkyl substances from drinking water.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
- Mechanism of Water Intrusion into Flexible ZIF-8: Liquid Is Not Vapor.Nano letters · 2023Article
- Rectified and Salt Concentration Dependent Wetting of Hydrophobic Nanopores.Journal of the American Chemical Society · 2022Article
- Effect of the Topology on Wetting and Drying of Hydrophobic Porous Materials.ACS applied materials & interfaces · 2022Article
- Computational methods and theory for ion channel research.Advances in physics: X · 2022Article
- Structure and dynamics of water confined in cylindrical nanopores with varying hydrophobicity.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2021Article
- Carbon dioxide as a line active agent: Its impact on line tension and nucleation rate.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- High-rate nanofluidic energy absorption in porous zeolitic frameworks.Nature materials · 2021Article
- The Effect of Surface Entropy on the Heat of Non-Wetting Liquid Intrusion into Nanopores.Langmuir : the ACS journal of surfaces and colloids · 2021Article
- Unveiling the Gating Mechanism of CRAC Channel: A Computational Study.Frontiers in molecular biosciences · 2021Article
- Spontaneous outflow efficiency of confined liquid in hydrophobic nanopores.Proceedings of the National Academy of Sciences of the United States of America · 2020Article
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4 authors.
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Abstract
Heterogeneous systems composed of hydrophobic nanoporous materials and water are capable, depending on their characteristics, of efficiently dissipating (dampers) or storing ("molecular springs") energy. However, it is difficult to predict their properties based on macroscopic theories-classical capillarity for intrusion and classical nucleation theory (CNT) for extrusion-because of the peculiar behavior of water in extreme confinement. Here we use advanced molecular dynamics techniques to shed light on these nonclassical effects, which are often difficult to investigate directly via experiments, owing to the reduced dimensions of the pores. The string method in collective variables is used to simulate, without artifacts, the microscopic mechanism of water intrusion and extrusion in the pores, which are thermally activated, rare events. Simulations reveal three important nonclassical effects: the nucleation free-energy barriers are reduced eightfold compared with CNT, the intrusion pressure is increased due to nanoscale confinement, and the intrusion/extrusion hysteresis is practically suppressed for pores with diameters below 1.2 nm. The frequency and size dependence of hysteresis exposed by the present simulations explains several experimental results on nanoporous materials. Understanding physical phenomena peculiar to nanoconfined water paves the way for a better design of nanoporous materials for energy applications; for instance, by decreasing the size of the nanopores alone, it is possible to change their behavior from dampers to molecular springs.
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