Simulation approaches for the mechanisms of thermoset polymerization reactions

[Display omitted] •Simulation provides a powerful tool for predicting the mechanism of the polymerization reaction.•Catalytic reactions introduce a chain-growth reaction mechanism.•Non-catalytic polymerization reactions follow a step-growth mechanism.•Chain-growth mechanism for urethane-forming reac...

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Veröffentlicht in:Molecular catalysis 2021-03, Vol.504, p.111485, Article 111485
Hauptverfasser: Al-Moameri, Harith, Jaf, Luay, Suppes, Galen J.
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Sprache:eng
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Zusammenfassung:[Display omitted] •Simulation provides a powerful tool for predicting the mechanism of the polymerization reaction.•Catalytic reactions introduce a chain-growth reaction mechanism.•Non-catalytic polymerization reactions follow a step-growth mechanism.•Chain-growth mechanism for urethane-forming reactions resulting in faster increases in viscosity. Detailed modeling and simulation of the reaction of alcohol and isocyanate moieties to form urethane have provided a reason to question conventional opinions that this is a step-growth polymerization process. In particular, industrial formulations are dominated by catalytic mechanisms, and these chain mechanisms can change the polymer growth mechanism. This paper's research evaluates experimental data of reaction temperature and resin viscosity of urethane gel reactions that substantiate a chain-growth mechanism. One of the artifacts of a chain-growth mechanism is the rapid appearance of relatively large molecules that reduce gel point times earlier with step-growth mechanisms.
ISSN:2468-8231
2468-8231
DOI:10.1016/j.mcat.2021.111485