Molecular dynamics simulation of polymer crystallization from an oriented amorphous state
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.
- Publication:
-
Physical Review E
- Pub Date:
- May 2002
- DOI:
- 10.1103/PhysRevE.65.050801
- arXiv:
- arXiv:cond-mat/0111356
- Bibcode:
- 2002PhRvE..65e0801K
- Keywords:
-
- 61.41.+e;
- 61.50.-f;
- 83.10.Rs;
- Polymers elastomers and plastics;
- Crystalline state;
- Computer simulation of molecular and particle dynamics;
- Condensed Matter - Soft Condensed Matter
- E-Print:
- 4 pages, 3 figures