Theoretical framework for confined ion transport in two-dimensional nanochannels

Shouwei Liao, Yanchang Liu, Libo Li (), Li Ding, Yanying Wei () and Haihui Wang ()
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Shouwei Liao: South China University of Technology
Yanchang Liu: South China University of Technology
Libo Li: South China University of Technology
Li Ding: Tsinghua University
Yanying Wei: South China University of Technology
Haihui Wang: Tsinghua University

Nature Communications, 2025, vol. 16, issue 1, 1-9

Abstract: Abstract Quantitative understanding of ion transport mechanism is crucial for numerous applications of two-dimensional (2D) nanochannels, but is far from being resolved. Here, we formulated a theoretical framework for both self-diffusion and electromigration of hydrated monatomic ions in various 2D nanochannels (e.g. graphene, h-BN, g-C3N4, MoS2), by molecular dynamics simulations. The self-diffusivity and mobility of ions in 2D nanochannels both increases linearly with ion-wall distance for small hydrated ions, yet keeps constant for large ones. The underlying mechanism reveals that when ions approach water-layers in nanochannels or possess large hydration shell, their hydration shells become severely distorted. This increases the free energy difference between hydration shell and the surrounding water-layers, water residence time in hydration shell and ion-water friction. Several involving quantitative relations were revealed, with Nernst–Einstein relation validated with both simulations and theoretical derivation. This work shows profound implications for various applications, including ion-sieving, nanodevices and nano-power generators, etc.

Date: 2025
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DOI: 10.1038/s41467-025-61735-9

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