Citation: YANG Xiaozheng, LIU Yue, HSU Shaw Ling. CONFORMATION AND CHAIN PACKING STRUCTURES OF POLY (ρ-PHENYLEN BENZOBISTHIAZOLE) BY MOLECULAR SIMULATION*[J]. Chinese Journal of Polymer Science, ;1997, 15(4): 295-304. shu

CONFORMATION AND CHAIN PACKING STRUCTURES OF POLY (ρ-PHENYLEN BENZOBISTHIAZOLE) BY MOLECULAR SIMULATION*

Received Date: 31 January 1996

The conformation, the chain packing stabilization and the unit cell modeling of poly(p-phenylene benzobisthiazole) have been investigated by using molecular simulation techniquein the present work. A coupling behaviour of σ-bond rotations at either side of the pheny-lene ring or the heterocyclic ring was found surely to exceed a length of the repeat unit ofthe polymer chain. For a single chain model, the stable torsion angle of the repeat resultedat 14°. In the crystalline cell minimization, the dihedral angle along the polymer chain could even be stabilized in various values.It therefore indicates that the intermolecular interaction does play a considerable role for this polymer forming the conformation.Ac ccording to cohesive energies calculated for these unit cell models,the torsion angle in the most stable crystalline cell in 0°.When the chains packing together,there exist so many energy stable wells along the chain axis 0.35-0.36nm apart from neighbouring chains.Most of the unit cells have quite closed cohesive energies.These factors thus cause the difficulty of forming an unique perfect crystalline structure of the polymer.The present study suggested a number of reasonable unit cells,and the most stable crystalline structure for this polymer that is monoclinic,non-primitive unit cell.
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