Predicting glass transition temperatures of polyarylethersulphones using QSPR methods

Ian Hamerton, Brendan J Howlin, Grzegorz Kamyszek

Research output: Contribution to journalArticle (Academic Journal)peer-review

4 Citations (Scopus)

Abstract

The technique of Quantitative Structure Property Relationships has been applied to the glass transition temperatures of polyarylethersulphones. A general equation is reported that calculates the glass transition temperatures with acceptable accuracy (correlation coefficients of between 90-67%, indicating an error of 10-30% with regard to experimentally determined values) for a series of 42 reported polyarylethersulphones. This method is quite simple in assumption and relies on a relatively small number of parameters associated with the structural unit of the polymer: the number of rotatable bonds, the dipole moment, the heat of formation, the HOMO eigenvalue, the molar mass and molar volume. For smaller subsets of the main group (based on families of derivatives containing different substituents) the model can be simplified further to an equation that uses the volume of the substituents as the principal variable.

Original languageEnglish
Pages (from-to)e38424
JournalPLoS ONE
Volume7
Issue number6
DOIs
Publication statusPublished - 2012

Keywords

  • Glass
  • Quantitative Structure-Activity Relationship
  • Temperature

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