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Item type:Publication, Access status: with files , The role of the water contact layer on hydration and transport at solid/liquid interfaces(National Acad. of Sciences, 2024-11-17); ; ; ; Understanding the structure in the nanoscopic region of water that is in direct contact with solid surfaces, so-called contact layer, is key to quantifying macroscopic properties that are of interest to e.g. catalysis, ice nucleation, nanofluidics, gas adsorption, and sensing. We explore the structure of the water contact layer on various technologically relevant solid surfaces, namely graphene, MoS[Formula: see text], Au(111), Au(100), Pt(111), and Pt(100), which have been previously hampered by time and length scale limitations of ab initio approaches or force field inaccuracies, by means of molecular dynamics simulations based on ab initio machine learning potentials built using an active learning scheme. Our results reveal that the in-plane intermolecular correlations of the water contact layer vary greatly among different systems: Whereas the contact layer on graphene and on Au(111) is predominantly homogeneous and isotropic, it is inhomogeneous and anisotropic on MoS[Formula: see text], on Au(100), and on the Pt surfaces, where it additionally forms two distinct sublayers. We apply hydrodynamics and the theory of the hydrophobic effect, to relate the energy corrugation and the characteristic length-scales of the contact layer with wetting, slippage, the hydration of small hydrophobic solutes and diffusio-osmotic transport. Thus, this work provides a microscopic picture of the water contact layer and links it to macroscopic properties of liquid/solid interfaces that are measured experimentally and that are relevant to wetting, hydrophobic solvation, nanofluidics, and osmotic transport.Publicationtype: Journal Article57 73 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Workshop GRK 2462 "Processes in Natural and Technical Particle-Fluid-Systems" (PintPFS) : 26th & 27th of September 2022, Hamburg, Germany : conference proceedings(2022-09-26); ; ; ; In the framework of Research Training Group GRK 2462 “Processes in Natural and Technical Particle-Fluid-Systems” (PintPFS), funded by the German Research Foundation (DFG), researchers from the fields of civil engineering, mechanical engineering, process engineering, and materials sciences investigate natural and technical Particle-Fluid-Systems (PFS) in an interdisciplinary approach. As PFS are ubiquitous in everyday life and relevant for many processes in industry, pharmacy, and food production, they represent a fascinating field of research with potential for promising and useful discoveries in many aspects.Publicationtype: Conference Proceedings408 2183