Prediction of selected physical and mechanical properties of a telechelic polybenzoxazine by molecular simulation.
Wan Hassan, WA, Hamerton, I and Howlin, BJ (2013) Prediction of selected physical and mechanical properties of a telechelic polybenzoxazine by molecular simulation. PLoS One, 8 (4).
Available under License : See the attached licence file.
Molecular simulation is becoming an important tool for both understanding polymeric structures and predicting their physical and mechanical properties. In this study, temperature ramped molecular dynamics simulations are used to predict two physical properties (i.e., glass transition temperature and thermal degradation temperature) of a previously synthesised and published telechelic benzoxazine. Plots of simulated density versus temperature show decreases in density within the same temperature range as experimental values for the thermal degradation. The predicted value for the thermal degradation temperature for the cured polybenzoxazine based on the telechelic polyetherketone (PEK) monomer was ca. 400°C, in line with the experimental thermal degradation temperature range of 450°C to 500°C. Mechanical Properties of both the unmodified PEK and the telechelic benzoxazines are simulated and compared to experimental values (where available). The introduction of the benoxazine moieties are predicted to increase the elastic moduli in line with the increase of crosslinking in the system.
|Identification Number :||https://doi.org/10.1371/journal.pone.0061179|
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|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 15:33|
|Last Modified :||23 Sep 2013 20:06|
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