Modeling and Simulation of the Wetting Process on Brushlike and Wavelike Nanorough Surfaces

This work deals with the modeling and molecular dynamics simulation of the wetting process on brush like and wavelike nanorough surfaces of variable hydrophilic level. Brush like nanorough surfaces are obtained by deposition of a hexagonal packing of alkyl chains on a flat surface, consisted of hexagonal packed carbon atoms. Folding the flat surface a wavelike nanoroughness can be achieved. By the appropriate input of the well depth in the Lennard-Jones potential one controls the hydrophilic level of the base surface. Simulating the motion of water nanoclusters on such surfaces the contact angle can be continuously monitored. Results obtained are useful for the appropriate design of hydrophobic or hydrophilic surfaces, for the adequate design of materials able to produce surface dissipation of the mechanical energy, and for the optimal design of surfaces with various tribological applications.