Construction of Layered Structure of Rigid-Rod Polyesters with Flexible Side Chains by a Molecular Dynamics Simulation

Mitsuhiro FUKUDAa*, Yoshinori TAMAIb and Satoru KUWAJIMAc

aTextile Materials Science Laboratory, Hyogo University of Teacher Education
942-1 Shimokume, Yashiro-cho, Hyogo 673-1494, Japan
bDepartment of Applied Physics, Faculty of Engineering, University of Fukui
3-9-1, Bunkyo, Fukui 910-8507, Japan
cNano-simulation Associates
825-1 Amado-cho, Hanamigawa, Chiba 262-0043

(Received: June 20, 2003; Accepted for publication: October 28, 2003; Published on Web: December 19, 2003)

The layered structure of rigid-rod polyesters with flexible alkyl side chains has been constructed by a molecular dynamics (MD) simulation. Two kinds of polyesters from 1,4-dialkylesters of pyromellitic acid with 4,4'-biphenol with hexyl (n = 6) and tetradecyl group (n = 14) as the side chain were used. The obtained structure at 298 K showed that 1) the aromatic main chains highly extended to the fiber axis (z-axis), 2) the main chains packed laterally (y-axis) to form the layer structure, and 3) the flexible side chain favouring the liquid state occupied the space between the layers. The layer distance, the lateral spacing of the main chain, and the bulk density obtained by the MD simulation showed good correspondence to the experimental results.

Keywords: Molecular dynamics simulation, Rigid-rod polyester, Liquid crystalline polymer, Layered structure

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