Molecular Simulation of the Crystallization of Polyethylene Nanocomposites: The Effect of Surface Affinity of Nanofillers

Abstract

AbstractMonte Carlo simulation of coarse‐grained models is used to investigate the effect of polymer–nanofiller interaction on the structural formation of polyethylene nanocomposites with stepwise cooling from the melts. Polyethylene (PE) is represented by the rotational isomeric state (RIS) model and the Lennard–Jones potential function for intrachain energetics and non‐bonded interactions, respectively. Crystallization is monitored using the fraction of trans state and the orientation order parameter at bond and chain scale. The results show that PE nanocomposites with repulsive polymer–surface interaction can enhance faster structural formation and induce larger degree of the ordered structures. On the other hand, nanofiller with attractive polymer–surface interaction causes the chain with lower amount of trans conformation resulted in less ordered structures.