writer：Y Nie, Z Gu, T Hao, Y Wang, Y Liu, D Zhang, Y Wei, S Li, Z Zhou
keywords：Crystallization, oriented polymer melts, filler networks
source：期刊
specific source：Journal of Physical Chemistry Part B 2017, 121, 1426-1437
Issue time：2017年

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.6b12569

The coexistence of nanofillers and shear flow can influence crystallization of polymer melts. However, the microscopic mechanism of the effect is not completely revealed yet. Thus, dynamic Monte Carlo simulations were used to study the effect of the filler networks formed by one-dimensional nanofillers on relaxation and crystallization of oriented polymer melts. The filler networks restrict the relaxation of oriented polymers and impose confinement effect on the chains inside the filler networks, resulting in higher orientation and lower conformational entropy of the inside chains compared to those of the outside chains. Thus, the confined inside chains have stronger crystallizability. During crystallization, the confined chains are nucleated on the filler surface and then form nanohybrid shish–kebab structures. Furthermore, the effect of fillers and chain orientation closely depends on some factors, such as polymer–filler interaction, filler content, and filler spacing. Our simulation results are consistent with some experimental findings. Thus, these results can provide new insights into the mechanism of crystallization of filled polymers and also guide researchers to develop new polymer nanocomposites with high performance.