Dynamic Monte Carlo simulations of effects of nanoparticle on polymer crystallization in polymer solutions
writer：Z Gu, R Yang, J Yang, X Qiu, R Liu, Y Liu, Z Zhou, Y Nie*
keywords：Monte Carlo simulations, nanoparticle, polymer crystallization
source：期刊
specific source：Computational Materials Science 2018, 147, 217-226
Issue time：2018年
The presence of different nanoparticles can result in different polymer crystallization behaviors. Dynamic Monte Carlo simulations were used to study the effects of filler dimension and size on polymer crystallization. One-dimensional nanoparticle has the strongest ability to induce polymer crystallization, and can induce the formation of crystals with uniform orientation. The system filled with two-dimensional nanoparticle has the stronger crystallizability than that filled with zero-dimensional nanoparticle. Two factors, i.e., surface area and segmental orientation in interfacial regions, contribute to the different crystallizability. Further simulations revealed that more surface area can result in more interfacial oriented segments. In addition, it was found that the decrease of the length of one-dimensional filler causes the decrease of polymer crystallization rate and number of crystal lamellae. The decrease of the length of one-dimensional filler also leads to the drop of the degree of segmental orientation in interfacial regions, and thus crystal orientation was disrupted. These findings indicate that polymer crystallization behaviors could be effectively controlled by the addition of different nanofillers.