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 temperature. 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.

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Publication Details

Journal
Thermochimica Acta
Published
2024-08-05
DOI
https://doi.org/10.1016/j.tca.2024.179839
Citations
6
Primary Topic
Thermal and Kinetic Analysis
Type
article
Field-Weighted Citation Impact
0.70
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article

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

Alireza Aghili, Vahid Arabli, Amir Hossein Shabani
6 citations
Thermochimica Acta
Thermal and Kinetic Analysis
0.70
article

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

Alireza Aghili, Vahid Arabli, Amir Hossein Shabani
article en
6 citations

Abstract

• 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. 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.

Thermochimica ActaVol. 740
Shiraz University (IR), Islamic Azad University of Shiraz (IR)
Openalex Percentile: Top 30%
Thermal and Kinetic Analysis
0.70
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An innovative method for isothermal and non-isothermal predictions of complex reactions — Alireza Aghili, Vahid Arabli, et al. · Thermochimica Acta (2024) | TGRS Research Map | TGRS