Molecular simulation of aromatic polyesters containing oxetane rings in the main chain

摘要

Molecular simulation is a powerful research tool for gaining new insights into polymer chemical structures and processes. This paper presents a computational conformational analysis of some aromatic polyesters containing either an oxetane ring or propylene moieties in the main chain. The studied polyesters were synthesised by phase transfer catalysis using 3,3-bis-(chloromethyl)-oxetane, 1,3-dibromopropane and various aromatic diacids. The computational analysis and calculations were performed using the Cerius~2 program (version 3.5), molecular simulation software for material science, designed by Molecular Simulations Incorporated. This study elucidates some aspects and properties dependent upon supramolecular arrangement of the macromolecular chains. In order to verify the agreement between simulated and experimental results the coefficient of asymmetry, order parameter and glass transition temperature were calculated for each studied aromatic polymer.