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Molecular modelling of polymers, 3. Prediction of glass transition temperatures of poly(acrylic acid), poly(methacrylic acid) and polyacrylamide derivatives

✍ Scribed by Ton That Minh Tan; Bernd Michael Rode

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
421 KB
Volume
5
Category
Article
ISSN
1022-1344

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✦ Synopsis

Abstract

The establishment of the relations between the glass transition temperatures of polymers, such as poly(acrylic acid), poly(methacrylic acid), polyacrylamide and their derivatives, and the electronic structure of their monomers calculated by various methods such as the quantum chemical methods AM1 and PM3, and the Gasteiger‐Hückel method has been investigated. Partial charges of some important atoms in the monomer together with the degree of substitution and chain length of the hydrocarbon group of ester or amide functions of the monomer were used as descriptors. The results indicate that the quantum chemical methods PM3 and especially AM1 lead to models of superior predictability compared to the one obtained by the Gasteiger‐Hückel method.

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