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

Maryam Sairi, Brendan J. Howlin, Ian Hamerton

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

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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.
Original languageEnglish
Article number166
Number of pages12
JournalPolymers
Volume8
Issue number5
Early online date25 Apr 2016
Publication statusPublished - May 2016

Keywords

  • Polybenzoxazines
  • thermal stability
  • char formation
  • mathematical modelling
  • QSPR

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