Molecular Dynamics Simulations of Flow Induced Crystallization of a Simple Polymer Melt Model

Flow induced crystallization is a process with significant theoretical and industrial interest in the field of polymer processing and applications that involve semicrystalline materials. Nucleation is the first step of this complex, nonequilibrium process, and though it has been extensively studied, there are still fundamental questions about its mechanism that remain unanswered.

Our study focuses on the role of shear flow in the orientation and alignment of model polymer melts without chemical detail, and the nematic order developed in these melts. Using a dissipative particle dynamics (DPD)-type model, we conduct molecular dynamics simulations and investigate the effect of polydispersity and entanglements in the crystallization of polymer melts. We quantify the extent of crystallization under different flow strength and attempt to gain insights in the rate of crystallization, pre-cursor nuclei, and the overall morphology of polydisperse semi-crystalline melts.