Physical Chemistry Chemical Physics · 1999 · 11 citations · 12 references
Natural SciencesChemistryComputational ChemistryMolecular PhysicsPolymer ChemistryPolymer Chain ConformationPolymer ConformationPolymer Physical ChemistryPolymer PhysicsPolymer SimulationPolymer StructureChain ConformationChain OrientationMolecular OrientationPolyethylene TerephthalatePolymer Molecular ConformationPolymer Statistical MechanicsRotational Isomeric State ModelSegmental Orientation
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.
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