Flow-induced nucleation in polymer melts: a study of the GO model for pure and bimodal blends, under shear and extensional flow

Abstract

We present a rapid rescaling algorithm that enables a systematic comparison between the Graham and Olmsted (GO) model for flow-induced nucleation of polymer melts (Graham and Olmsted, Phys Rev Lett 103(11): 115702, 2009) and direct nucleation rate measurements from a flowing polymer melt. We consider polymer melts consisting of pure long chains and bimodal blends of long and short chains. We simulate the nucleation rate for a wide range of free energy barriers under a wide range of applied shear and extensional flows by using an accelerated nucleation algorithm. We then develop a semi-analytical technique to compute efficiently the nucleation rate under flow for monodisperse melts. We extend our approach to bimodal blends using a method to rescale reference data. This allows us to compare the GO model to experimentally measured nucleation rates at several different temperatures. The GO model is able to consistently account for the effect of temperature on flow-induced nucleation. Our modelling will also contribute to the derivation of computationally inexpensive molecular models of flow-induced nucleation in polymers.