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Finding heterogeneous nucleating agents for ice using a data-driven approach.

Zixuan Wang1, David E Oliver2, Andrew J Bissell2

  • 1School of Chemistry and EaStCHEM Research School, University of Edinburgh, The King's Buildings, David Brewster Road, Edinburgh, EH9 3FJ, UK. c.morrison@ed.ac.uk.

Physical Chemistry Chemical Physics : PCCP
|September 29, 2025
PubMed
Summary
This summary is machine-generated.

A new high-throughput workflow screens for ice nucleating agents using structural data. The method successfully identified four new ice nucleators, offering an efficient first step for discovering novel materials.

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Area of Science:

  • Materials Science
  • Crystallography
  • Physical Chemistry

Background:

  • Heterogeneous nucleation is crucial for phase transitions like ice formation.
  • Identifying effective nucleating agents is challenging due to complex structural requirements.
  • Current methods for discovering nucleating agents are often slow and empirical.

Purpose of the Study:

  • To develop a high-throughput computational workflow for identifying potential heterogeneous ice nucleating agents.
  • To screen a large database of inorganic compounds for ice nucleation capabilities.
  • To experimentally validate the predictions of the computational workflow.

Main Methods:

  • A data-driven workflow was developed to evaluate the structural fit between ice Ih and potential nucleator surfaces.
  • The model considered crystal morphology features and Miller index planes up to (333).
  • Bulk water immersion experiments were used to establish temperature-based criteria for nucleation behavior, leading to numerical tolerance limits.

Main Results:

  • The workflow screened 3500 metal oxides and halides, predicting a small percentage as potential ice nucleators based on geometric matching.
  • Experimental validation of 22 compounds showed a 64% prediction accuracy.
  • Four new ice nucleators (CeO2, WO3, Bi2O3, Ti2O3) were identified, and copper tubing demonstrated ice nucleation properties.

Conclusions:

  • The developed high-throughput workflow provides an efficient initial screening method for discovering heterogeneous nucleating agents.
  • Geometric interface matching, despite its simplicity, is a valuable predictor of ice nucleation activity.
  • This approach accelerates the discovery of new materials for phase change applications.