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Determination of glass-transition temperatures of polymers: A modified computational scheme

Polymer Science - Series A, ISSN: 1555-6107, Vol: 58, Issue: 4, Page: 506-516
2016
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A modified computational scheme is developed for estimation of the glass-transition temperatures of linear and network polymers. Contributions of atoms and atomic groups involved in the main chain and side chains of a polymer are separated. The suggested scheme makes it possible to avoid multiple corrections immanent to earlier advanced glass-transition temperature calculation models. The calculated and experimental values of glass-transition temperatures for polymers of the most diverse classes are in a good agreement; R is 0.998. This scheme makes it possible to substantially simplify calculations, and it is applicable to polymers of all chemical structures with repeating units containing elements C, H, O, N, F, Cl, Si, and S.

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