Identification of kinetic triplets by results of derivatographic analysis

Bondarchuk, Ivan S.; Bondarchuk, Sergei S.; Borisov, Boris V.

doi:10.1051/matecconf/201819401010

Cited by 5 publications

(7 citation statements)

References 6 publications

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“…The conversion degree (α) of the temperature point was obtained by integrating the area of each temperature point on the fitted curve and dividing it by the total integral area of the curve. This method is similar to that reported in the literature [ 36 , 37 ]. The α-T curves in Figure 10 describe the variations in the conversion degree (α) of four materials with changes in temperature.…”

Section: Resultssupporting

confidence: 84%

3D Electron-Rich ZIF-67 Coordination Compounds Based on 2-Methylimidazole: Synthesis, Characterization and Effect on Thermal Decomposition of RDX, HMX, CL-20, DAP-4 and AP

Yang¹,

Tan²,

Wang³

et al. 2022

Molecules

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ZIF-67 is a three-dimensional zeolite imidazole ester framework material with a porous rhombic dodecahedral structure, a large specific surface area and excellent thermal stability. In this paper, the catalytic effect of ZIF-67 on five kinds of energetic materials, including RDX, HMX, CL-20, AP and the new heat-resistant energetic compound DAP-4, was investigated. It was found that when the mass fraction of ZIF-67 was 2%, it showed excellent performance in catalyzing the said compounds. Specifically, ZIF-67 reduced the thermal decomposition peak temperatures of RDX, HMX, CL-20 and DAP-4 by 22.3 °C, 18.8 °C, 4.7 °C and 10.5 °C, respectively. In addition, ZIF-67 lowered the low-temperature and high-temperature thermal decomposition peak temperatures of AP by 27.1 °C and 82.3 °C, respectively. Excitingly, after the addition of ZIF-67, the thermal decomposition temperature of the new heat-resistant high explosive DAP-4 declined by approximately 10.5 °C. In addition, the kinetic parameters of the RDX+ZIF-67, HMX+ZIF-67, CL-20+ZIF-67 and DAP-4+ZIF-67 compounds were analyzed. After the addition of the ZIF-67 catalyst, the activation energy of the four energetic materials decreased, especially HMX+ZIF-67, whose activation energy was approximately 190 kJ·mol−1 lower than that reported previously for HMX. Finally, the catalytic mechanism of ZIF-67 was summarized. ZIF-67 is a potential lead-free, green, insensitive and universal EMOFs-based energetic burning rate catalyst with a bright prospect for application in solid propellants in the future.

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Section: Resultssupporting

confidence: 84%

3D Electron-Rich ZIF-67 Coordination Compounds Based on 2-Methylimidazole: Synthesis, Characterization and Effect on Thermal Decomposition of RDX, HMX, CL-20, DAP-4 and AP

Yang¹,

Tan²,

Wang³

et al. 2022

Molecules

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“…Within the proposed approach, it is assumed that the optimal values of the kinetic triplet

are reached when the set of calculated constants

(

= 1, 2,…,

) has a minimum scatter since ratio

is constant by definition. This assumption can be mathematically expressed by the functional

, which corresponds to the variation coefficient [ 8 ]:

…”

Section: Results Of Theoretical Analysis— Proposed Approachmentioning

confidence: 99%

“…After executing the Solver add-in [ 8 ] in cells C8, C5, and C7, the optimal values of

, and

were calculated.…”

Section: Verification Of Methodsmentioning

confidence: 99%

“…Two main classes of methods are used to analyze the kinetic data of solid-state reactions. The first class includes the so-called fitting methods which are used for experimentally obtained single dependence of mass change in the sample on time

at a specific heating rate

, while the second class consists of model-free (isoconversion) methods that require several dependences with different

values [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 ].…”

Section: Introductionmentioning

confidence: 99%

“…The former requires smoothing of experimental tabular data, while in the latter case the difficulties consist in the calculation of non-elementary integrals. Kinetic analysis using integral methods is most often used by researchers and is widely presented in relevant studies [ 4 , 8 , 12 , 13 , 14 , 24 ]. Over the last 50 years, a large number of studies have discussed improving the accuracy of approximations of the temperature integral (the integral of the Arrhenius function), which does not have an analytical expression.…”

Section: Introductionmentioning

confidence: 99%

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Advanced Fitting Method for the Kinetic Analysis of Thermogravimetric Data

et al. 2023

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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.

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