Atomistic dewetting mechanics of Wenzel and monostable Cassie-Baxter states

Water adhesion underlies wettabilities, and thus hydrophobicities, and defines surface properties like self-cleaning, icephobicity and many others. The nanomechanics of water adhesion, especially in the dynamic dewetting processes, has not been fully investigated. Here in this article, atomistic modeling and molecular dynamics simulations were utilized to probe the adhesion mechanics of water droplets on nanopillars and flat surfaces, covering dewetting in the Wenzel and the newly discovered monostable Cassie-Baxter states. The simulations were able to identify intermediate dewetting states on rough surfaces, and resolve the transition between wetting states under force. The results revealed characteristic features of dynamic water adhering stress underpinning dewetting on the nanoscale, which provided deeper knowledge on surface dewetting mechanics. This work complements nanoscale dewetting experiments for new fundamental insights in studies including nanoroughness design, enhanced oil recovery, anti-icing and others.