The Effect of Water Droplet Size, Temperature, and Impingement Velocity on Gold Wettability at the Nanoscale

Abstract

Molecular dynamics (MD) simulations are performed to investigate the wettability of gold substrate interacting with nanosized droplets of water. The effects of droplet size, temperature variation, and impingement velocity are evaluated using molecular trajectories, dynamic contact angle, spread ratios, radial distribution function (RDF), and molecular diffusion graphs. Droplets of 4 nm and 10 nm were simulated at 293 K and 373 K, respectively. Stationary droplets were compared to droplets impinging the substrate at 100 m/s. The simulations were executed on high-end workstations equipped with NVIDIA® Tesla graphical processing units (GPUs). Results show that smaller droplets have a faster stabilization time and lower contact angles than larger droplets. With an increase in temperature, stabilization time gets faster, and the molecular diffusion from the water droplet increases. Higher temperatures also increase the wettability of the gold substrate, wherein droplets present a lower contact angle and a higher spread ratio. Droplets that impact the substrate at a higher impingement velocity converge to the same contact angle as stationary droplets. At higher temperatures, the impingement velocities accelerate the diffusion of water molecules into vapor. It was revealed that impingement velocities do not influence stabilization times. This research establishes relationships among different process parameters to control the wettability of water on gold substrates which can be explored to study several nanomanufacturing processes.