Molecular Dynamic Simulations of Nano-Droplet Wetting on a Solid Surface

摘要

Molecular dynamics simulations have been used to investigate wetting behavior of a nano-droplet using a rather novel configuration. An initially spherical liquid droplet, 6 nanometer in diameter, is located between two moving parallel surfaces (or walls) and surrounded by ambient gas. The shape of the droplet in contact with the solid surfaces is studied by applying continues pressure to the moving walls. The properties of the droplet and the surfaces are varied by suitably changing the liquid and wall molecular parameters, and their effect on the contact angle is studied. The parameters include interatomic interaction energies, wall porosity, and the droplet molecular diameter. Results indicate a complex relationship between the contact angle and the surface-liquid parameters. Comparison with the previous works demonstrates properties similar to the corresponding wetting phenomena on hydrophilic and hydrophobic surfaces for change in fluid interfaces, and were consistent with and macroscopic theory.