Predicting Glass Transition Temperatures (Tg) of Polymers from Their Molecular Structure. Part I. Individual Atom Contributions
Abstract:
The present investigation is an extension of the method of Askadskii and Slonimskii to predict the glass transition temperature of amorphous polymers. The glassy volume of each polymer structure at a reference temperature is calculated using the Van der Waals radii of the individual atoms, the bonding distances, and the procedure of Kitaigorodskii. The volume of the repeat unit at T sub g is approximated as the sum of the product of a weighting factor and a determined incremental volume contribution. Results using the L sub 1 error approximation and representing over 175 chemically or sterically different polymer structures are presented.
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