Wetting state and ice nucleation on nanostructured hydrophobic surfaces: A molecular dynamics study

Surface nanostructure and hydrophobicity critically govern interfacial wetting behavior and ice nucleation. This work employs molecular dynamics simulations to investigate the desublimation of water vapor on subcooled surfaces, systematically evaluating nanostructural parameters (height [h], structure width [a], and gap width [b]) and surface hydrophobicity. Optimal dewetting transition occurs at h = 15.696 Å with b having a more significant impact on the transition process compared to a, establishing a quantifiable dewetting boundary. During ice nucleation, Wenzel-state surfaces with high lattice matching facilitate rapid hexagonal ice formation within nanogaps, generating vertically aligned ice layers. Low-matching surfaces exhibit delayed nucleation in interfacial liquid films, producing angled ice layers with reduced adhesion strength. In the Cassie–Baxter state, nucleation starts within the liquid membrane, and the adhesion of ice is further reduced due to the angle formed between the ice layer and the wall surface. This study offers insights for rational design of anti-icing surfaces through synergistic optimization of lattice matching, nanostructural geometry, and wetting states.