Prediction of selected physical and mechanical properties of a telechelic polybenzoxazine by molecular simulation

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...

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Published inPloS one Vol. 8; no. 4; p. e61179
Main Authors Wan Hassan, Wan Aminah, Hamerton, Ian, Howlin, Brendan J
Format Journal Article
LanguageEnglish
Published United States Public Library of Science 08.04.2013
Public Library of Science (PLoS)
Subjects
Analysis
Benzoxazines
Benzoxazines - chemistry
Bisphenol A
Chemistry
Chromatography
Crosslinking
Dynamic tests
Epoxy resins
Glass transition temperature
Handbooks
Mass spectrometry
Materials Science
Mechanical Phenomena
Mechanical properties
Models, Molecular
Modulus of elasticity
Molecular Conformation
Molecular dynamics
Molecular weight
NMR
Nuclear magnetic resonance
Phase Transition
Physical Phenomena
Physical properties
Polybenzoxazines
Polyetherketones
Polymer crosslinking
Polymers
Polymers - chemistry
Predictions
Science
Scientific imaging
Simulation
Temperature
Temperature effects
Temperature range
Thermal degradation
Transition temperatures
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Summary: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.
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Competing Interests: Huntsman Advanced Materials provided one year's studentship funding to WAWH; the other two year's funding was provided by the Malaysian Government (MARA). The work presented here was not funded or influenced by Huntsman in any way and does not form part of their sponsorship. Hence this does not alter the authors' adherence to all PLOS One policies on sharing data and materials.
Conceived and designed the experiments: BJH IH. Performed the experiments: WAWH. Analyzed the data: WAWH BJH IH. Contributed reagents/materials/analysis tools: BJH. Wrote the paper: BJH IH.
ISSN:1932-6203
1932-6203
DOI:10.1371/journal.pone.0061179