Microstructure, mechanical and tribological properties of hot–pressed nylon–66: Experimental and multiscale simulation study

Hot–pressed nylon–66 is widely used in engineering applications, and density functional theory (DFT) calculations and molecular dynamics (MD) simulations played the positive roles in the improvements of mechanical and tribological properties. In this study, the influences of hot–pressing process on the crystalline structure and intermolecular interactions were investigated through the combination of DFT calculations and MD simulations. The results demonstrate that the hot–pressing process enhances the molecular chain alignment and enhances intermolecular interactions, which leads to the increase of mechanical properties with the tensile strength of X% and the decrease of coefficient of friction (COF) by Y%) and the reduction of wear rate. This offers the valuable insights into the structure–property relationships of hot–pressed nylon–66, providing the theoretical guidance for the design of high–performance polymer tribo–materials. The findings suggest that this material has the great potential for applications in environments requiring high mechanical strength and low friction.