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Quasi-one-dimensional hydrogen bonding in nanoconfined ice

Author

Listed:
  • Pavan Ravindra

    (University of Cambridge
    Columbia University)

  • Xavier R. Advincula

    (University of Cambridge
    University of Cambridge
    University of Cambridge)

  • Christoph Schran

    (University of Cambridge
    University of Cambridge)

  • Angelos Michaelides

    (University of Cambridge
    University of Cambridge)

  • Venkat Kapil

    (University of Cambridge
    University of Cambridge
    University College London
    Thomas Young Centre and London Centre for Nanotechnology)

Abstract

The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of water molecules deviates from conventional ice rules, resulting in properties significantly different from bulk water. In this study, we employ machine learning-driven first-principles simulations to identify a new stabilization mechanism in nanoconfined ice phases. Instead of forming four hydrogen bonds, nanoconfined crystalline ice can form a quasi-one-dimensional hydrogen-bonded structure that exhibits only two hydrogen bonds per water molecule. These structures consist of strongly hydrogen-bonded linear chains of water molecules that zig-zag along one dimension, stabilized by van der Waals interactions that stack these chains along the other dimension. The unusual interplay of hydrogen bonding and van der Waals interactions in nanoconfined ice results in atypical proton behavior such as potential ferroelectric behavior, low dielectric response, and long-range proton dynamics.

Suggested Citation

  • Pavan Ravindra & Xavier R. Advincula & Christoph Schran & Angelos Michaelides & Venkat Kapil, 2024. "Quasi-one-dimensional hydrogen bonding in nanoconfined ice," Nature Communications, Nature, vol. 15(1), pages 1-9, December.
  • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-51124-z
    DOI: 10.1038/s41467-024-51124-z
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    References listed on IDEAS

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