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Using combined computational techniques to predict the glass transition temperatures of aromatic polybenzoxazines.

Mhlanga, P, Wan Hassan, WA, Hamerton, I and Howlin, BJ (2013) Using combined computational techniques to predict the glass transition temperatures of aromatic polybenzoxazines. PLoS One, 8 (1).

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The Molecular Operating Environment software (MOE) is used to construct a series of benzoxazine monomers for which a variety of parameters relating to the structures (e.g. water accessible surface area, negative van der Waals surface area, hydrophobic volume and the sum of atomic polarizabilities, etc.) are obtained and quantitative structure property relationships (QSPR) models are formulated. Three QSPR models (formulated using up to 5 descriptors) are first used to make predictions for the initiator data set (n = 9) and compared to published thermal data; in all of the QSPR models there is a high level of agreement between the actual data and the predicted data (within 0.63-1.86 K of the entire dataset). The water accessible surface area is found to be the most important descriptor in the prediction of T(g). Molecular modelling simulations of the benzoxazine polymer (minus initiator) carried out at the same time using the Materials Studio software suite provide an independent prediction of T(g). Predicted T(g) values from molecular modelling fall in the middle of the range of the experimentally determined T(g) values, indicating that the structure of the network is influenced by the nature of the initiator used. Hence both techniques can provide predictions of glass transition temperatures and provide complementary data for polymer design.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Chemistry
Authors :
Date : 2013
Identification Number : 10.1371/journal.pone.0053367
Related URLs :
Additional Information : Published under the Creative Commons Attribution License, under this license, authors retain ownership of the copyright for their content, but allow anyone to download, reuse, reprint, modify, distribute, and/or copy the content as long as the original authors and source are cited.
Depositing User : Symplectic Elements
Date Deposited : 19 Apr 2013 14:21
Last Modified : 23 Sep 2013 20:06

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