Predicting Glass Transition Temperatures of Polyarylethersulphones Using QSPR Methods
Howlin, BJ (2012) Predicting Glass Transition Temperatures of Polyarylethersulphones Using QSPR Methods PLoS One, 7 (6). ISSN 1553-7366
Available under License : See the attached licence file.
Official URL: http://dx.doi.org/10.1371/journal.pone.0038424
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.
|Additional Information:||© 2012 Howlin et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.|
|Divisions:||Faculty of Engineering and Physical Sciences > Chemistry|
|Deposited By:||Symplectic Elements|
|Deposited On:||11 Oct 2012 12:53|
|Last Modified:||17 Apr 2013 02:35|
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