Atomic-level insights into nano-salt droplets wetting on the MgO surface using molecular dynamics simulations

Abstract The effects of NaCl solution concentrations on the water wettability of the MgO surface have been studied using molecular dynamics simulations. We find that ion hydration has a strong ability to dominate the structure of water network in the hydration layer. It can transform the orientation of water OH bonds, and reconstruct an ordered water network in the first layer, which in turn reduces the density of inter-layer hydrogen bonds. This further results in weak interactions between the first hydration layer and the actual droplet above the hydration layer, eventually increasing the hydrophobicity of the MgO(001) surface and corrosion resistance.