Conformation statistics for poly(ethylene terephthalate) macromolecules

The additivity of inter-atomic reactions has been used in the calculations of the polyethylene terephthalate (PETP) chain segment conformations. A model has been proposed within the framework of the rotational isomerism approximation, in which the reactions between adjacent phenylene rings are consi...

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Bibliographic Details
Published in:Polymer science USSR 1978, Vol.20 (4), p.937-945
Main Authors: Khalatur, P.G., Stepan'yan, A.Ye, Papulov, Yu.G.
Format: Article
Language:English
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Summary:The additivity of inter-atomic reactions has been used in the calculations of the polyethylene terephthalate (PETP) chain segment conformations. A model has been proposed within the framework of the rotational isomerism approximation, in which the reactions between adjacent phenylene rings are considered. The vector distribution linking the ends of the macromolecules has been studied; the characteristic ratios and the contribution of conformations to the entropy of melting have been calculated. The equilibrium constants of the macro-cyclization have been calculated by the Monte Carlo method for rings containing 3–9 monomer units. The behaviour of the PETP chains in dilute solutions has been found to differ from that in the melt or in the concentrates.
ISSN:0032-3950
1878-268X
DOI:10.1016/0032-3950(78)90291-5