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

Sairi, M, Howlin, BJ and Hamerton, I (2016) Developing (Quantitative Structure Property Relationships) QSPR Techniques to Predict the Char Formation of Polybenzoxazines Polymers, 8 (5).

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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.

Item Type: Article
Subjects : subj_Chemistry
Divisions : Faculty of Engineering and Physical Sciences > Chemistry
Authors :
AuthorsEmailORCID
Sairi, MUNSPECIFIEDUNSPECIFIED
Howlin, BJUNSPECIFIEDUNSPECIFIED
Hamerton, IUNSPECIFIEDUNSPECIFIED
Date : 25 April 2016
Identification Number : 10.3390/polym8050166
Copyright Disclaimer : © 2016 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons by Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/).
Related URLs :
Depositing User : Symplectic Elements
Date Deposited : 28 Apr 2016 08:28
Last Modified : 28 Apr 2016 13:03
URI: http://epubs.surrey.ac.uk/id/eprint/810548

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