Studying the effects of carbon nanotube contents on stretch-induced crystallization behavior of polyethylene/carbon nanotube nanocomposites using molecular dynamics simulations.

In the present work, we used molecular dynamics simulations to study the effects of carbon nanotube (CNT) contents on stretch-induced crystallization behavior in CNT filled polyethylene systems. During high-temperature stretching, the stretching is responsible for the orientation of CNTs, which then facilitates segment orientation and conformational transition from the gauche-conformation into the trans-conformation in interfacial regions. The systems with higher CNT contents have a higher degree of orientation and higher contents of trans-conformation during stretching, resulting in the formation of more precursors. During subsequent crystallization, the initial crystallization rate increases with the increase of the CNT content due to the increase in precursor contents in interfacial regions. However, after the CNT content exceeds a certain value, a filler network would be formed by CNTs, which can restrict chain movements and then lead to a decrease in the overall crystallization rate in the systems with high CNT contents.

Molecular simulation of polymer crystallization under chain and space confinement.

Polymer crystallization under chain and space confinements is studied by Monte Carlo simulation. The simulation results show that the crystallinity and melting temperature of confined systems increase with the increase of free chain content. Furthermore, the crystallinity and melting temperature of confined systems with larger lateral size are higher than those with smaller lateral size. These findings are in good agreement with the conclusions obtained in some experiments. An important phenomenon that cannot be observed in experiments has been confirmed, that is, the tethering point can be used as the nucleation site. For the confined polymer system with the lateral size of 8 lattice points, with the increase of free chain content, the surface free energy of the nuclei and the diffusion activation energy of the chains decrease due to the combined effects of chain conformation size and chain movement ability, which leads to the enhancement of the nucleation ability of polymers. However, for the confined polymer system with lateral size of 12 lattice points, with the increase of free chain content, the nucleation sites decrease and the critical free energy barrier increases, which are not conducive to nucleation. Moreover, the existence of interfacial interactions can also significantly change the crystallization of confined polymers. Our results indicate the crystallization kinetics of the confined polymer from a microscopic point of view.