A theoretical study of the conformational and orientational properties of poly(ethylene terephthalate) chains

Abstract

The conformational and segment-orientational properties of unperturbed poly(ethylene terephthalate) (PET) chains are calculated using a Monte-Carlo chain-generating approach, based on the conventional rotational-isomeric-state (RIS) model of Williams and Flory. The calculated PET-chain dimensions and bond conformer populations are compared with recent experimental data. The effects of chain extension on the segmental orientation functions, P₂(ξ), for the different sections of the PET structure are shown.