The effect of molecular weight of polymers grafted in two-dimensional filler on crystallization behaviors studied by dynamic Monte Carlo simulations
writer：Y Ming, Z Zhou*, D Xu, R Liu, Y Nie*, T Hao*
keywords：Grafted polymer, crystallization
source：期刊
specific source：Computational Materials Science 2018, 155, 144-150
Issue time：2018年
https://www.sciencedirect.com/science/article/pii/S0927025618305743
The crystallization behaviors of polymers can be changed by grafting them onto the surface of fillers. In this work, the effect of molecular weight of polymers grafted in two-dimensional filler on the isothermal crystallization behaviors was studied by the dynamic Monte Carlo simulation. The result shows that the grafted polymer system can shorten the nucleation induction period compared with ungrafted polymer systems, but its ultimate crystallinity is reduced. With increasing molecular weight, the nucleation induction period becomes shorter and the final crystallinity becomes higher. The polymer system with low molecular weight shows the intermolecular nucleation, while it exhibits the intramolecular nucleation for the one with high molecular weight. In addition, at lower molecular weights, the crystalline bonds tend to perpendicular to the filler. As the molecular weight increases, the crystalline bonds progressively inclined to deviate from the Z direction and return to the direction parallel to the Z axis ultimately. These simulation results can illustrate the micro-mechanism of the effect of molecular weight on crystallization behaviors of polymer composites from a microscopic perspective, which can provide important theoretical basis for improving the properties of polymer composites.