Effects of solid–liquid interaction and mixture concentration on wettability of nano-droplets: Molecular dynamics simulations

The wetting of droplets plays a critical role in engineering applications. Intensive study on nano-droplets is of great significance in revealing the wetting characteristics of droplets. The wetting behavior of ethanol/water mixture nano-droplets on a smooth substrate was investigated through molecular dynamics simulation in this paper. Five nano-droplets of the ethanol/water mixture with different mass fractions placed on a copper surface with different surface energies were simulated to equilibrium at 298.15 K. The contract angle, wetting limit (the minimum and the maximum surface tension of droplets make the surface completely wetted or completely non-wetted by the droplet), and density distribution at the solid–liquid interface of the nano-droplet were analyzed. The effects of ethanol concentration and solid–liquid interaction (corresponding to the droplet’s surface tension and the substrate’s surface energy, respectively) on droplet wettability were intensely discussed. Results revealed that the contact angle of nano-droplets decreased with the increase in ethanol concentration and the interaction between droplets and the substrate. In addition, the critical and ultimate surface tension increased with the increase in the substrate surface energy. The peak density values of the droplets were proportional to the interaction between the droplets and substrate and not related to the droplet concentration. The research also indicated that solid substrates with different surface energies and droplets with various components affected the contact angle of droplets in different ways: the former not only increased the surface tension of droplets at the solid–liquid interface but also increased the separation energy of solids and droplets, while the latter only had a great influence on the surface tension of droplets at the solid–liquid interface.