Abstract <p>This study presents an integral methodology based on Chebyshev series expansion (CSE) for determining kinetic parameters of simple condensed phase reactions under linear heating conditions. The proposed approach enables precise determination of kinetic parameters through multiple linear regression analysis of reaction data. The CSE formulation exhibits consistently high accuracy in approximating the integral form of conversion functions. A significant advantage of this methodology lies in its capacity to estimate unique values for kinetic parameters (activation energy, pre-exponential factor, and conversion function) with remarkable precision, independent of prior mechanistic knowledge. Validation was conducted using kinetic data from a simulated reaction and experimental data from poly(methyl methacrylate) thermal degradation as well as cold crystallization of poly(ethylene terephthalate) nanocomposite with multi-walled carbon nanotubes. To facilitate implementation, complementary GNU Octave/MATLAB codes have been provided for application to diverse kinetic datasets.</p> Graphic abstract <p></p>

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New integral method for the determination of kinetic parameters of condensed phase reactions using Chebyshev series expansion

  • Alireza Aghili,
  • Amir Hossein Shabani,
  • Seyedeh Yasaman Azimi

摘要

Abstract

This study presents an integral methodology based on Chebyshev series expansion (CSE) for determining kinetic parameters of simple condensed phase reactions under linear heating conditions. The proposed approach enables precise determination of kinetic parameters through multiple linear regression analysis of reaction data. The CSE formulation exhibits consistently high accuracy in approximating the integral form of conversion functions. A significant advantage of this methodology lies in its capacity to estimate unique values for kinetic parameters (activation energy, pre-exponential factor, and conversion function) with remarkable precision, independent of prior mechanistic knowledge. Validation was conducted using kinetic data from a simulated reaction and experimental data from poly(methyl methacrylate) thermal degradation as well as cold crystallization of poly(ethylene terephthalate) nanocomposite with multi-walled carbon nanotubes. To facilitate implementation, complementary GNU Octave/MATLAB codes have been provided for application to diverse kinetic datasets.

Graphic abstract