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Polymers (Basel). 2016 Apr 25;8(5). pii: E166. doi: 10.3390/polym8050166.

Developing (Quantitative Structure Property Relationships) QSPR Techniques to Predict the Char Formation of Polybenzoxazines.

Author information

1
Department of Chemistry, Faculty of Engineering and Physical Sciences, University of Surrey, Guildford, Surrey, GU2 7XH, UK. m.sairi@surrey.ac.uk.
2
Department of Chemistry, Faculty of Engineering and Physical Sciences, University of Surrey, Guildford, Surrey, GU2 7XH, UK. b.howlin@surrey.ac.uk.
3
The Advanced Composites Centre for Innovation and Science, Department of Aerospace Engineering, University of Bristol, Queen's Building, University Walk, Bristol, BS8 1TR, UK. i.hamerton@bristol.ac.uk.

Abstract

This study uses the Molecular Operating Environment software (MOE) to generate models to calculate the char yield of polybenzoxazines (PBz). A series of benzoxazine (Bz) monomers were constructed to which a variety of parameters relating to the structure (e.g., water accessible surface, negative van der Waals surface area and hydrophobic volume, etc.) were obtained and a quantitative structure property relationships (QSPR) model was generated. The model was used to generate data for new Bz monomers with desired properties and a comparison was made of predictions based on the QSPR model with the experimental data. This study shows the quality of predictive models and confirms how useful computational screening is prior to synthesis.

KEYWORDS:

QSPR; char formation; mathematical modelling; polybenzoxazines; thermal stability

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