Abstract:Molecular dynamics simulations were proposed to study the interfacial adhesion behavior of polymer-metal interfaces in nano molding. Three kinds of copper (Cu) substrate layers containing the nano-scale rectangular slot, V-shaped slot and no nano-pit structure were constructed. Nylon6 (PA6), polybutylene terephthalate (PBT) and polymethyl methacrylate (PMMA) were chosen as candidate polymer, and each layer consisting of 22, 13 and 26 chains with a degree of polymerization of 15 were built successively. Then nine paired polymer-metal interfacial systems consisted of the metal, polymer and vacuum layer from bottom to top were constructed respectively. Simulation results show that the wall-slip behavior was pronounced in nano injection molding. Material polarity has a positive effect on the wall-slip behavior. The nano-scale slot interfaces can significantly improve the polymer-metal interface bonding strength. Compared with rectangular slot, "V" slot is more conducive to enhance the interfacial adhesion performance of the polymer-metal systems. With the same interfacial characteristics, PA6-Cu system shows the largest interface energy and the best filling rate, followed by PBT-Cu system, while PMMA-Cu system shows the poorest interfacial adhesion effects.