Determination of pre-exponential factor and reaction mechanism in a model-free way
The effective activation energy (Eα) dependency is used to compute the dependence of the pre-exponential factor (Aα) and of the mathematical function that describe the reaction mechanism f(α) in a model-free way. The effective rate constant kα(T) depends on both temperature (T) and extent of convers...
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| Veröffentlicht in: | Thermochimica acta Jg. 691; S. 178707 |
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| Format: | Journal Article |
| Sprache: | Englisch |
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Elsevier B.V
01.09.2020
Elsevier |
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| ISSN: | 0040-6031, 1872-762X |
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| Abstract | The effective activation energy (Eα) dependency is used to compute the dependence of the pre-exponential factor (Aα) and of the mathematical function that describe the reaction mechanism f(α) in a model-free way. The effective rate constant kα(T) depends on both temperature (T) and extent of conversion (α) for multi-step reactions in nonisothermal mode.
[Display omitted]
•Three methods to compute the pre-exponential factor in a model-free way are proposed.•Four methods to compute the function that describes the reaction model in a model-free way are proposed.•Accurate results were obtained using the compensation effect in association with Friedman’s or Vyazovkin’s methods.•Accuracies were estimated using a simulated multi-step reaction mechanism.
Four methods to compute the pre-exponential factor and the mathematical function that describe the reaction mechanism in a model-free way are proposed and their accuracies were estimated using a complex (multi-step) reaction mechanism that has been simulated. It is shown that the use of the compensation effect in association with Friedman’s or Vyazovkin’s isoconversional methods gives accurate results. Model-free estimation of these parameters can be an efficient tool for the elucidation of complex reaction mechanisms, in complementarity to the estimation of the effective activation energy dependency with temperature and extent of conversion. |
|---|---|
| AbstractList | The effective activation energy (Eα) dependency is used to compute the dependence of the pre-exponential factor (Aα) and of the mathematical function that describe the reaction mechanism f(α) in a model-free way. The effective rate constant kα(T) depends on both temperature (T) and extent of conversion (α) for multi-step reactions in nonisothermal mode.
[Display omitted]
•Three methods to compute the pre-exponential factor in a model-free way are proposed.•Four methods to compute the function that describes the reaction model in a model-free way are proposed.•Accurate results were obtained using the compensation effect in association with Friedman’s or Vyazovkin’s methods.•Accuracies were estimated using a simulated multi-step reaction mechanism.
Four methods to compute the pre-exponential factor and the mathematical function that describe the reaction mechanism in a model-free way are proposed and their accuracies were estimated using a complex (multi-step) reaction mechanism that has been simulated. It is shown that the use of the compensation effect in association with Friedman’s or Vyazovkin’s isoconversional methods gives accurate results. Model-free estimation of these parameters can be an efficient tool for the elucidation of complex reaction mechanisms, in complementarity to the estimation of the effective activation energy dependency with temperature and extent of conversion. Four methods to compute the pre-exponential factor and the mathematical function that describe the reaction mechanism in a model-free way are proposed and their accuracies were estimated using a complex (multi-step) reaction mechanism that has been simulated. It is shown that the use of the compensation effect in association with Friedman’s or Vyazovkin’s isoconversional methods gives accurate results. Model-free estimation of these parameters can be an efficient tool for the elucidation of complex reaction mechanisms, in complementarity to the estimation of the effective activation energy dependency with temperature and extent of conversion. |
| ArticleNumber | 178707 |
| Author | Sbirrazzuoli, Nicolas |
| Author_xml | – sequence: 1 givenname: Nicolas surname: Sbirrazzuoli fullname: Sbirrazzuoli, Nicolas email: Nicolas.Sbirrazzuoli@univ-cotedazur.fr organization: Université Côte d’Azur, Institut de Chimie de Nice, UMR CNRS 7272, 06100, Nice, France |
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| Keywords | Isoconversional kinetic analysis Reaction mechanism Pre-exponential factor Nonisothermal kinetics Model-free kinetics |
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| SubjectTerms | activation energy Chemical Sciences Isoconversional kinetic analysis Model-free kinetics Nonisothermal kinetics Pre-exponential factor Reaction mechanism reaction mechanisms temperature |
| Title | Determination of pre-exponential factor and reaction mechanism in a model-free way |
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