Molecular dynamics simulation of polymer crystallization from an oriented amorphous state

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Abstract
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.
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