Molecular Simulation Study on the Wettability of a Surface Texturized with Hierarchical Pillars

K Kim and S Choi and ZQ Zhang and J Jang, MOLECULES, 28, 4513 (2023).

DOI: 10.3390/molecules28114513

By using molecular dynamics simulation, we investigate the wettability of a surface texturized with a periodic array of hierarchical pillars. By varying the height and spacing of the minor pillars on top of major pillars, we investigate the wetting transition from the Cassie-Baxter (CB) to Wenzel (WZ) states. We uncover the molecular structures and free energies of the transition and meta-stable states existing between the CB and WZ states. The relatively tall and dense minor pillars greatly enhance the hydrophobicity of a pillared surface, in that, the CB-to-WZ transition requires an increased activation energy and the contact angle of a water droplet on such a surface is significantly larger.

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