Molecular Insights on the Wetting Behavior of a Surface Corrugated with Nanoscale Domed Pillars

Using all-atom molecular dynamics simulation, we investigated the wettability of a surface texturized with nanoscale pillars of domed, rectangular, or cylindrical shapes. The dewetted and wetted states of the gaps between the pillars were related to the Cassie-Baxter (CB) and Wenzel (WZ) states of a macroscopic water droplet resting on top of the pillars. We uncovered the structures and free energies of the intermediate states existing between the CB and WZ states. The contact line of the liquid-vapor-solid interface could not be depinned for the domed pillars due to their smooth curvatures unlike for the rectangular or cylindrical pillars. The liquid symmetrically penetrated down into the gap between the domed pillars by a liquid-vapor interface shape like a paraboloid, while the penetration for the rectangular or cylindrical pillars was often asymmetrical, giving a half-tubular liquid-vapor interface.