Molecular dynamics simulations of water-ethanol droplet on silicon surface

Abstract

Abstract Molecular dynamics simulations are used to explore the wetting behavior of a water-ethanol droplet on the silicon surface. The effect of ethanol concentration on the wettability of a water-ethanol droplet on the silicon surface was analysed by calculation of contact angle. At 30% ethanol concentrations, the water contact angle was 50.7°, while at 50% ethanol concentrations, it was 36°. The results showed that the contact angle of a droplet on a silicon surface decreases with increasing ethanol concentrations. The formation of hydrogen bonds (HBs) between water-water molecules was 677 for the 30% ethanol system, while at 50% ethanol concentrations, it was 141. The number of hydrogen bonds between water molecules reduces as the ethanol concentrations rise. The HBs between water molecules and the silicon surface is seen to grow as the ethanol concentration rises. The overall potential energies of pure water, 7:3 water-ethanol, and 1:1 water-ethanol systems are −74.4, −96.16, and −158.59 kcal/mol, respectively. The contact angle and number density of water molecules on the surface of the silicon revealed that at different ethanol concentrations, more water molecules are distributed on the silicon surface.