Molecular Dynamics Simulation of a Phenylene Polymer. 1. Poly(phenylene oxide)

Abstract

A molecular dynamics (MD) simulation of poly(phenylene oxide) (PPO) was carried out with the TRIPOS 5.2 force field. Two types of molecular motion were examined: rotation of individual phenylene rings and torsion of a larger segment (i.e., a four-oxygen segment (FOS)) involving four ether oxygen atoms and three phenylene rings. Model compounds, diphenyl ether and 1,4-bis(4-phenoxyphenoxy)benzene, were used to help the analysis of the results. Based on the trajectory analysis «in-phase» cooperative rotations of neighboring phenylene rings and «out-of-phase» cooperative rotations of consecutive FOS's superimposed on random segmental wiggles, were observed