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Updated: Apr 24, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
When is nanoconfined water different from interfacial water?
Xavier R Advincula1,2,3, Christoph Schran2,3, Angelos Michaelides1,3
1Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK. xr223@cam.ac.uk.
Abstract:
Water behaves very differently at surfaces and under extreme confinement, but the boundary between these two regimes has remained unclear. Despite evidence that interfacial effects persist under sub-nanometre confinement, the molecular-scale behaviour and its evolution with slit width remain unclear. Here, we use machine-learning molecular dynamics with first-principles accuracy to probe water at graphene surfaces across slit widths ranging from the open-interface limit to angstrom-scale confinement. We find that water undergoes a sharp structural transition: when three or more water layers fit between the walls, the structure of the graphene-water interface is effectively indistinguishable from that in an open system, with density layering, hydrogen bonding, and orientational ordering retaining interfacial character. Below this threshold, however, angstrom-scale confinement strongly reorganises the liquid, producing enhanced ordering, a restructured hydrogen-bond network, and modified orientational motifs. These results establish a molecular-level picture that clearly separates interfacial behaviour from genuine nanoconfinement and provide guidance for predicting and controlling the structure of water in nanoscale solid-liquid environments.
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