Lubrication Behavior of n-hexadecane on ZnO Layer at the Nanoscale: A Molecular Dynamic Exploration

In this work, the lubricating models of Cu–Zn alloy with and without the Zinc oxide (ZnO) layer were established. Molecular dynamics (MD) simulation is employed to investigate the lubrication behavior of n-hexadecane on the ZnO layer at the nanoscale. The diffusion of lubricants molecules, and the interaction and stick–slip effect between the friction pairs and the lubricants are systematically explored. The results show that the ZnO layer limits the diffusion of n-hexadecane molecules and the formed lubricating films in the model of the substrate with the ZnO layer are obvious and stable. During the sliding process, ZnO molecules have strong interaction with lubricants molecules and adsorb lubricants molecules on the surface to form adsorption film. The stick–slip effect in the lubricating films generates periodic shear stress and reduces the wear of the friction pair. The ZnO layer causes lubricants molecules to be arranged regularly on the surface into a stable structure.