A molecular dynamics simulation of polymer crystallization from oriented amorphous state

摘要

Molecular process of crystallization from an oriented amorphous state wasreproduced by molecular dynamics simulation for a realistic polyethylene model.Initial oriented amorphous state was obtained by uniaxial drawing an isotropicglassy state at 100 K. By the temperature jump from 100 K to 330 K, thereoccurred the crystallization into the fiber structure, during the process ofwhich we observed the developments of various order parameters. The real spaceimage and its Fourier transform revealed that a hexagonally ordered domain wasinitially formed, and then highly ordered crystalline state with stackedlamellae developed after further adjustment of the relative heights of thechains along their axes.