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Theoretical framework for confined ion transport in two-dimensional nanochannels

Author

Listed:
  • 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
    Quzhou Membrane Material Innovation Institute)

  • Haihui Wang

    (Tsinghua University)

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.

Suggested Citation

  • Shouwei Liao & Yanchang Liu & Libo Li & Li Ding & Yanying Wei & Haihui Wang, 2025. "Theoretical framework for confined ion transport in two-dimensional nanochannels," Nature Communications, Nature, vol. 16(1), pages 1-9, December.
    • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-61735-9
    DOI: 10.1038/s41467-025-61735-9
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