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The role of the water contact layer on hydration and transport at solid/liquid interfaces
Citation Link: https://doi.org/10.15480/882.13322
Publikationstyp
Journal Article
Date Issued
2024-11-17
Sprache
English
TORE-DOI
Volume
121
Issue
38
Article Number
e2407877121
Citation
Proceedings of the National Academy of Sciences of the United States of America 121 (28): e2407877121 (2024)
Publisher DOI
Scopus ID
Publisher
National Acad. of Sciences
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.
Subjects
aqueous interfaces
machine learning
molecular dynamics
nanofluidics
MLE@TUHH
DDC Class
530: Physics
541: Physical; Theoretical
621: Applied Physics
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gaeding-et-al-2024-the-role-of-the-water-contact-layer-on-hydration-and-transport-at-solid-liquid-interfaces.pdf
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