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A numerical study was carried out using a molecular dynamics program to examine the wetting characteristics of nano-sized water droplets on surfaces with various pillar surface fractions under different conditions. Square-shaped pillars had surface fractions that increased from 11.1 % to 69.4 %. The pillars had 4 different heights and 3 different surface energies. When the pillar surface fraction changed, the contact angle of a water droplet also changed due to the attraction between the droplet and the pillar surface or the inner attraction of the water molecules. The pillar height also has different effects on the water droplet depending on the magnitude of surface energy.

In this study, the static and dynamic behaviors of nano-scale water droplets on heterogeneous surfaces were investigated using molecular dynamics simulations. The surface consisted of a flat plate and pillar structures. The surface was designed with four pillar heights and three pillar characteristic energies. Simulations were first run so that the water droplet reached the static equilibrium state. Once the static water droplets were in Cassie-Baxter state, increasing the pillar height had very little effect on the contact angle. Droplets on the surface with the strongest pillar characteristic energy never reached the Cassie-Baxter state and contact angles tended to decrease with increasing pillar height. Then five forces were applied to the water droplets parallel to the surface to observe the dynamic behavior of the droplets. Then, the effect of the pillar characteristic energy on the behavior of the dynamic water droplet was discussed using the contact angle hysteresis (cosθ Re − cosθ Ad) as the pillar height and the magnitude of the applied force varied. When compared to the homogeneous cases, it was found that except at the lowest pillar height all of the lower pillar characteristic energy cases were hydrophobic and did not depend much on pillar height or magnitude of force. Whereas the higher pillar characteristic energy cases were generally hydrophilic and the hydrophobicity depended greatly on the magnitude of the force.

We investigated the wetting characteristics of a water droplet on a heterogeneous pillared surface at the nano-scale including contact angle, molecule inflow percentage and density fields and compared them with the wetting characteristics of a water droplet on a homogeneous pillared surface. Molecular dynamics simulations were employed to analyze the wetting behavior of water droplets on surfaces with pillar structures by considering different potential energies including bond, angle, Lennard-Jones and Coulomb to calculate the interacting forces between water molecules and the surface. The heterogeneous surfaces considered had pillars with a different surface energy than the base surface. It was found that the difference in surface energy between the base surface and pillar had little effect on the hydrophobicity of the surface at low pillar heights. However cases with pillar heights over H = 4.24 A, the pillar surface energy has a larger effect on the molecule inflow percentage with the maximum differences in the range from 33.8% to 47.2% depending on the base surface energy. At a pillar height of H = 16.96 A, the pillar surface energy has a large effect on the contact angle of the water droplet with the maximum differences in the range from −26.1% to −40.62% depending on the base surface energy. There was a large variation in the contact angle of the droplet as the pillar height increased when there was a large difference in the surface energies between the base and the pillars.