An innovative method for isothermal and non-isothermal predictions of complex reactions

•Factorizing the reaction rate into rate constant and conversion function.•Accurate isothermal and non-isothermal predictions of complex reactions.•Evaluation of rate constant as a function of conversion and temperature.•Evaluation of pre-exponential factor as a function of conversion and temperatur...

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Veröffentlicht in:Thermochimica acta 2024-10, Vol.740, p.179839, Article 179839
Hauptverfasser: Aghili, Alireza, Shabani, Amir Hossein, Arabli, Vahid
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Sprache:eng
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Zusammenfassung:•Factorizing the reaction rate into rate constant and conversion function.•Accurate isothermal and non-isothermal predictions of complex reactions.•Evaluation of rate constant as a function of conversion and temperature.•Evaluation of pre-exponential factor as a function of conversion and temperature. [Display omitted] In this study, we introduced a novel technique that factorizes the reaction rate of complex reactions into a temperature-dependent rate constant and a conversion function using multiple linear regression on isoconversional kinetic data. In simulated reactions, our method demonstrated higher accuracy compared to model-free approaches. Furthermore, the new method exhibited satisfactory accuracy in non-isothermal predictions of polyethylene thermal decomposition, all without necessitating the computation of Arrhenius parameters. However, the new method enables the assessment of the Arrhenius parameters, the activation energy and pre-exponential factor, in complex reactions as well. The accuracy of this method is confined to the experimentally explored temperature range, necessitating cautious extrapolation for temperatures beyond this interval.
ISSN:0040-6031
DOI:10.1016/j.tca.2024.179839