Polymer parts with nanostructures have broad applications, possessing excellent optical, electrochemical, biological, and other functions. Injection molding technology is one of the main methods for mass production of polymer parts with various shapes and sizes. The demolding process is vital to the replication quality of molded parts with nanostructures. For this study, molecular dynamics simulations of polypropylene (PP), polymethyl methacrylate (PMMA), and cycloolefin copolymer (COC) were conducted for the demolding process. The average velocity, density distribution, adhesion energy, and demolding resistance were introduced to analyze the deformation behaviors of polymer nanostructure from a nickel nano-cavity with an aspect ratio of 2:1. The shoulders of nanostructures were firstly separated from the nickel mold insert in the simulation. Under the external demolding force of 0.07 nN, PP and PMMA could be successfully demolded with some deformations, while COC could not be completely demolded due to the greater adhesion energy between COC and Ni. It was found that the maximum adhesion energy occurred in the separation process between the shoulder of the nanostructure and Ni and the huge adhesion energy was the main cause of demolding defects. The velocity difference of the whole polymer layer and polymer nanostructure was further analyzed to explain the nanostructure deformation. In order to improve the quality of demolding, the external force applied on polymers should be properly increased.
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