Computer simulation of entanglements in viscoelastic polymer melts

In this thesis we report on computer simulations of polymer melts. Polymers in a melt can be viewed as long molecules which coil around each other and hinder each other’s motions: they are “entangled”. Entanglements occur because bonds between two adjacent atoms in a polymer chain can never be crossed by other such bonds. The goal of our study was to simulate and to understand the dynamical and rheological behavior resulting from this entanglement effect. Because of its relative simplicity, we have chosen polyethylene (PE) as our primary system of interest.