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Substrate Lattice Parameter and Surface Wettability Govern Heterogeneous Ice Nucleation: A Molecular Dynamics Study
Jing-Jing Yang1, Wen-Qing Guo2, Bing-Bing Wang1
1School of Energy and Power Engineering, Northeast Electric Power University, Jilin 132012, China.
Langmuir : the ACS Journal of Surfaces and Colloids
|December 5, 2025
Summary
Metal substrates influence ice nucleation. Copper enhances ice formation, while hydrophilicity raises nucleation temperature. Surface properties dictate ice crystal type, impacting anti-icing material design.
Area of Science:
- Materials Science
- Physical Chemistry
- Surface Science
Background:
- Heterogeneous ice nucleation is critical for atmospheric processes and material performance.
- Metal substrate properties, including lattice parameters and surface wettability, significantly influence ice formation kinetics.
Purpose of the Study:
- To investigate the impact of metal substrate characteristics on ice nucleation.
- To elucidate the roles of lattice matching and surface wettability in heterogeneous ice nucleation.
- To provide design principles for advanced anti-icing materials and improved atmospheric ice models.
Main Methods:
- Molecular dynamics simulations were employed to study water nanodroplets on gold, platinum, and copper substrates.
- Controlled variation of surface wettability, quantified by water contact angles (θWCA) ranging from 52° to 112°.
- Analysis of ice nucleation rates, temperature thresholds, and resulting ice crystal structures.
Main Results:
- Copper substrates exhibited superior lattice matching with ice, enhancing nucleation rate and temperature threshold.
- Hydrophilic surfaces (θWCA = 52°) on copper increased the ice nucleation temperature threshold by 21 K due to enhanced interfacial water ordering.
- Hydrophilic conditions favored hexagonal ice, whereas hydrophobic conditions promoted cubic ice formation.
- The presence of precursor films was observed to delay nucleation and inhibit ice growth.
Conclusions:
- Substrate lattice parameters and wettability are key determinants of heterogeneous ice nucleation.
- Tailoring surface properties, particularly hydrophilicity on suitable substrates like copper, can significantly elevate the ice nucleation temperature threshold.
- Understanding these interfacial phenomena is crucial for developing effective anti-icing strategies and refining atmospheric models.
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