Flow Induced Crystallization in Polymer Melts with Molecular Dynamics simulations

Flow-induced crystallization is a process of great interest both fundamentally and in industrial settings, particularly in polymer processing and applications involving semicrystalline materials. Although nucleation is the first step in this complex, nonequilibrium phenomenon, key questions surrounding its molecular mechanisms remain unclear.

In our study, we investigate the influence of shear flow and cooling on the orientation and alignment of model polymer melts. Using molecular dynamics simulations, we explore how polydispersity affects crystallization, emphasizing the morphological characteristics of the resulting crystals. We quantify the degree of crystallization across varying flow strengths and analyze how shear influences the rate of crystallization, the formation of precursor nuclei, and the detailed structure, shape, and size of crystalline clusters in both monodisperse and polydisperse systems. Our findings provide insights into the cluster morphologies that emerge under flow, offering a deeper understanding of the crystallization process in polymer melts.