Molecular dynamics simulation of polymer crystallization from an oriented amorphous state.
The molecular process of crystallization from an oriented amorphous state was reproduced by molecular dynamics simulation for a realistic polyethylene model. The initial oriented amorphous state was obtained by uniaxially drawing an isotropic glassy state at 100 K. By the temperature jump from 100 K to 330 K, there occurred crystallization into the fiber structure, during the process of which we observed the developments of various order parameters. The real-space image and its Fourier transform revealed that a hexagonally ordered domain was initially formed, and then a highly ordered crystalline state with stacked lamellas developed after further adjustment of the relative heights of the chains along their axes.
Koyama
Akira
A
Graduate School of Human and Environmental Studies, Kyoto University, Kyoto 606-8501, Japan.
Yamamoto
Takashi
T
Fukao
Koji
K
Miyamoto
Yoshihisa
Y