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Advanced Fitting Method for the Kinetic Analysis of Thermogravimetric Data.

ABSTRACT: The article considered the solution of the inverse problem of chemical kinetics of the analysis of experimental data of a thermogravimetric experiment at a constant sample heating rate. The fitting method for identifying the parameters of a kinetic triplet using the integral method for a model of a solid-state reaction based on the modified Arrhenius equation is described. The effectiveness of the proposed approach was confirmed by solving test cases for low, medium, and high rates of material conversion. Unlike other methods, setting the parameters of the reaction mechanism is not required, as they are determined by the solution. Solutions for real data of TGA studies with high and low sample heating rates were compared with the results obtained by other authors and experimental data. A description of the full cycle of calculations used to identify kinetic parameters from thermogravimetric experimental data is given, from the derivation of calculated relationships to the implementation of a short (three to five formulas) program code for MS Excel spreadsheets. The presented code is easy to verify and reproduce and can be modified to solve various problems.

SUBMITTER: Bondarchuk I

PROVIDER: S-EPMC9823974 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature

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Advanced Fitting Method for the Kinetic Analysis of Thermogravimetric Data.

Bondarchuk Ivan I Bondarchuk Sergey S Vorozhtsov Alexander A Zhukov Alexander A

Molecules (Basel, Switzerland) 20230103 1

The article considered the solution of the inverse problem of chemical kinetics of the analysis of experimental data of a thermogravimetric experiment at a constant sample heating rate. The fitting method for identifying the parameters of a kinetic triplet using the integral method for a model of a solid-state reaction based on the modified Arrhenius equation is described. The effectiveness of the proposed approach was confirmed by solving test cases for low, medium, and high rates of material c ...[more]

PMID: 36615621

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Project description:BackgroundIn general, the greater the number of directly linked nitrogen atoms in a molecule, the better its energetic performance, while the stability will be accordingly lower. But 1,1'-azobis-1,2,3-triazole (1) and 4,4'-azobis-1,2,4-triazole (2) show remarkable properties, such as high enthalpies of formation, high melting points, and relatively high stabilities. In order to rationalize this unexpected behavior of the two compounds, it is necessary to study their thermal decompositions and pyrolyses. Although a great deal of research has been focused on the synthesis and characterization of energetic materials with 1 and 2 as the backbone, a complete report on their fundamental thermodynamic parameters and thermal decomposition properties has not been published.MethodsThermogravimetric-differential scanning calorimetry were used to obtain the thermal decomposition data of the title compounds. Kissinger and Ozawa-Doyle methods, the two selected non-isothermal methods, are presented for analysis of the solid-state kinetic data. Pyrolysis-gas chromatography/mass spectrometry was used to study the pyrolysis process of the title compounds.ResultsThe DSC curves show that the thermal decompositions of 1 and 2 are at different heating rates involved a single exothermic process. The TG curves provide insight into the total weight losses from the compounds associated with this process. At different pyrolysis temperatures, the compositions and types of the pyrolysis products differ greatly and the pyrolysis reaction at 500 °C is more thorough than 400 °C.ConclusionsApparent activation energies (E) and pre-exponential factors (lnA/s-1) are 291.4 kJ mol-1 and 75.53 for 1; 396.2 kJ mol-1 and 80.98 for 2 (Kissinger). The values of E are 284.5 kJ mol-1 for 1 and 386.1 kJ mol-1 for 2 (Ozawa-Doyle). The critical temperature of thermal explosion (T b ) is evaluated as 187.01 °C for 1 and 282.78 °C for 2. The title compounds were broken into small fragment ions under the pyrolysis conditions, which then might undergo a multitude of collisions and numerous other reactions, resulting in the formation of C2N2 (m/z 52), etc., before being analyzed by the GC/MS system.

Dataset Information

Advanced Fitting Method for the Kinetic Analysis of Thermogravimetric Data.

Publications

Advanced Fitting Method for the Kinetic Analysis of Thermogravimetric Data.

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