When is nanoconfined water different from interfacial water?

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Authors: Xavier R. Advincula, Christoph Schran, Angelos Michaelides
Cited by: 5
References: 90

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.

Fields of Study & Subjects

Nanopore and Nanochannel Transport Studies Spectroscopy and Quantum Chemical Studies Material Dynamics and Properties

Publication details

Journal / source
Faraday Discussions
Publisher
Royal Society of Chemistry (RSC)
Volume
266
Issue
0
Pages
81–95
Publication date
1 January 2026
Language
EN