Nanocontraction flows of short-chain polyethylene via molecular dynamics simulations

Abstract

Nanocontraction flows of liquid short-chain polyethylene ([CH2]50) that were uniformly extruded by a constant-speed piston into a surrounding vacuum from a reservoir through an abrupt contraction nozzle were performed by employing molecular dynamics simulations. The extrudate exhibits a similar die swell phenomenon around the exit of the nozzle. In addition, numerous molecular chains are strongly adsorbed on the external surface of the nozzle. At high extrusion speeds, the velocity and temperature profiles in the nozzle show convex and concave parabolic curves, respectively, whereas the profiles are relatively flat at lower speeds. Near the internal boundary of the nozzle, the wall slip is inspected. Significantly, during the flow, the molecular chains undergo structural deformation, including compressed, stretched and shrunk motions. Comparisons with related experimental observations show that the simulated probability distributions of the bending and dihedral angles, and variations of the squared radius of gyration and orientations, are in reasonable agreement.