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Predicting heterogeneous ice nucleation with a data-driven approach

Author

Listed:
  • Martin Fitzner

    (University College London)

  • Philipp Pedevilla

    (University College London)

  • Angelos Michaelides

    (University College London
    University of Cambridge)

Abstract

Water in nature predominantly freezes with the help of foreign materials through a process known as heterogeneous ice nucleation. Although this effect was exploited more than seven decades ago in Vonnegut’s pioneering cloud seeding experiments, it remains unclear what makes a material a good ice former. Here, we show through a machine learning analysis of nucleation simulations on a database of diverse model substrates that a set of physical descriptors for heterogeneous ice nucleation can be identified. Our results reveal that, beyond Vonnegut’s connection with the lattice match to ice, three new microscopic factors help to predict the ice nucleating ability. These are: local ordering induced in liquid water, density reduction of liquid water near the surface and corrugation of the adsorption energy landscape felt by water. With this we take a step towards quantitative understanding of heterogeneous ice nucleation and the in silico design of materials to control ice formation.

Suggested Citation

  • Martin Fitzner & Philipp Pedevilla & Angelos Michaelides, 2020. "Predicting heterogeneous ice nucleation with a data-driven approach," Nature Communications, Nature, vol. 11(1), pages 1-9, December.
    • Handle: RePEc:nat:natcom:v:11:y:2020:i:1:d:10.1038_s41467-020-18605-3
    DOI: 10.1038/s41467-020-18605-3
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    Cited by:

    1. Philip Brahana & Mingyi Zhang & Elias Nakouzi & Bhuvnesh Bharti, 2024. "Weathering influences the ice nucleation activity of microplastics," Nature Communications, Nature, vol. 15(1), pages 1-11, December.

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