Enhanced surface hydrophobicity by coupling of surface polarity and topography

We use atomistic computer simulation to explore the relationship between mesoscopic (liquid drop contact angle) and microscopic (surface atomic polarity) characteristics for water in contact with a model solid surface based on the structure of silica. We vary both the magnitude and direction of the solid surface polarity at the atomic scale and characterize the response of an aqueous interface in terms of the solvent molecular organization and contact angle. We show that when the topography and polarity of the surface act in concert with the asymmetric charge distribution of water, the hydrophobicity varies substantially and, further, can be maximal for a surface with significant polarity. The results suggest that patterning of a surface on several length scales, from atomic to μm lengths, can make important independent contributions to macroscopic hydrophobicity.