Molecular Insights into the Wall Slip Behavior of Pseudoplastic Polymer Melt in Nanochannels during Micro Injection Molding

Wall slip directly affects the molding quality of plastic parts by influencing the stability of the filling flow field during micro injection molding. The accurate modeling of wall slip in nanochannels has been a great challenge for pseudoplastic polymer melts. Here, an effective modeling method for polymer melt flow in nanochannels based on united-atom molecular dynamics simulations is presented. The effects of driving forces and wall-fluid interactions on the behavior of polyethylene melt under Poiseuille flow conditions were investigated by characterizing the slip velocity, dynamics information of the flow process, and spatial configuration parameters of molecular chains. The results indicated that the united-atom molecular dynamics model could better describe the pseudoplastic behavior in nanochannels than the commonly used finitely extensible nonlinear elastic (FENE) model. It was found that the slip velocity could be increased with increasing driving force and show completely opposite variation trends under different orders of magnitude of the wall-fluid interactions. The influence mechanism was interpreted by the density distribution and molecular chain structure parameters, including disentanglement and orientation, which also coincides with the change in the radius of gyration.

Automated summary

Wall slip has a direct impact on the molding quality of plastic parts. This study presents an effective modeling method based on united-atom molecular dynamics simulations to investigate the flow behavior of polymer melts in nanochannels. The results show that the united-atom molecular dynamics model outperforms the commonly used FENE model in describing the flow behavior. The slip velocity increases with the driving force and exhibits opposite trends under different orders of magnitude of the wall-fluid interactions.