Insights into the Crystallization of Polymer Nanocomposite Systems Blended with Grafted and Free Chains Studied by Molecular Simulation

The crystallization behavior of polymer nanocomposite systems blended with grafted and free chains was studied by dynamic Monte Carlo simulation. The results show that grafted chains can be used as nucleating agents to improve crystallization ability. The increase of the grafted chain content leads to the increase of the loss of conformation entropy, melting temperature, and the number of crystal nuclei, resulting in the improvement of the crystallization rate and crystallinity. In addition, the segment mobility of free chains and the nucleation process change obviously when different interactions between chains and fillers are introduced. A critical interaction is observed and, under this interaction, it is easier to form edge-on crystals. Moreover, an interesting discovery is that almost all free chains are distributed in the outer region of the crystals. These results contribute to a better understanding of the crystallization behavior of polymer nanocomposite systems and help in designing high-performance polymer nanocomposites.