Model identification and classification of autocatalytic decomposition kinetics

Wu, Wei; Zhao, Xiao-Qiao; Meng, Fuqing; Chen, Liping; Guo, Zichao; Chen, Wanghua

doi:10.1007/s10973-023-12072-w

Cited by 6 publications

(5 citation statements)

References 34 publications

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“…Considering the T * values at the various heating rates, β (5.1 K/min: 324 °C, 10.5 K/min: 335 °C, 21.5 K/min: 348 °C, and 32.8 K/min: 352 °C), the ratios k cat /T * between 2 × 10 −2 and 1.9 × 10 −2 were obtained. Therefore, based on the estimated k cat /T* values, the less strong autocatalytic strength [ 93 ] (Equation (21)) was identified.…”

Section: Resultsmentioning

confidence: 99%

“…Namely, the obtained kinetic model describes two intrinsic reaction pathways for the levoglucosan (LG) dehydration into the final products, characterized by the same E-value but with different "frequency" factors, which can be represented by Equation ( 21): (21) Therefore, reaction B→C, within the consecutive reaction steps (Equation ( 15)), represents the dehydration of LG which proceeds through two intrinsic steps, described by the Cn kinetic model with parameters listed in Table 4. The qualitative approach for determining the autocatalytic strength can represent an estimate of the ratio kcat/T* (where logkcat = 1.074 ≝ kcat = 11.858, and T* is the peak temperature at the maximum rate of B→C reaction at the different heating rates), and it is distributed between 0 and 1 [93]. Considering the T * values at the various heating rates, β (5.1 K/min: 324 °C, 10.5 K/min: 335 °C, 21.5 K/min: 348 °C, and 32.8 K/min: 352 °C), the ratios kcat/T * between 2 × 10 −2 and 1.9 × 10 −2 were obtained.…”

Section: Concentrationmentioning

confidence: 99%

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Combustion Behavior of Cellulose Ester Fibrous Bundles from Used Cigarette Filters: Kinetic Analysis Study

Veljković,

Dodevski,

Marinović-Cincović

et al. 2024

Polymers

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This study is focused on the detailed examination of the combustion properties and kinetic analysis of a cellulose acetate fibrous bundle (CAFB), separated from used cigarette filters. It was shown that the faster rate of CAFB heating allows a large amount of heat to be supplied to a combustion system in the initial stages, where the increase in heating rate has a positive response to ignition behavior. The best combustion stability of CAFB is achieved at the lowest heating rate. Through the use of different kinetic methods, it was shown that combustion takes place through two series of consecutive reaction steps and one independent single-step reaction. By optimizing the kinetic parameters within the proposed reaction models, it was found that the steps related to the generation of levoglucosenone (LGO) (by catalytic dehydration of levoglucosan (LG)) and acrolein (by breakdown of glycerol during CAFB burning—which was carried out through glycerol adsorption on a TiO2 surface in a the developed dehydration mechanism) represent rate-controlling steps, which are strongly controlled by applied heating rate. Isothermal predictions have shown that CAFB manifests very good long-term stability at 60 °C (which corresponds to storage in a sea shipping container), while at 200 °C, it shows a sudden loss in thermal stability, which is related to the physical properties of the sample.

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Section: Resultsmentioning

confidence: 99%

Section: Concentrationmentioning

confidence: 99%

Combustion Behavior of Cellulose Ester Fibrous Bundles from Used Cigarette Filters: Kinetic Analysis Study

Veljković,

Dodevski,

Marinović-Cincović

et al. 2024

Polymers

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“…E z = E 1 – E 2 , assuming A = A 2 and E = E 2 . Equation can be changed to normald α normald t = A e − E R T false( 1 − α false) n 1 [ z 0 e − E 2 R T + α n 2 ] The processed data are subsequently imported into the TSS software to calculate and optimize kinetic parameters.…”

Section: Methodsmentioning

confidence: 99%

“…E z = E 1 – E 2 , assuming A = A 2 and E = E 2 . Equation 2 ( 14 ) can be changed to The processed data are subsequently imported into the TSS software to calculate and optimize kinetic parameters.…”

Section: Methodsmentioning

confidence: 99%

Study on the Thermal Decomposition Risk of 3,7-Dinitro-1,3,5,7-tetraazabicyclo[3,3,1]nonane under Different Conditions

Wang,

Jin,

et al. 2024

ACS Omega

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Given its role as a pivotal intermediate in octogen production, the thermal safety of DPT is of paramount importance due to its significant thermal hazard. To assess the potential thermal hazard associated with its decomposition, a nonisothermal DSC experiment and an ARC test were conducted. For the acquisition of more precise thermal decomposition kinetic parameters, the impact of various crucible types on the experimental outcomes was scrutinized. The DSC results indicate that the precise thermal decomposition process of DPT, an autocatalytic decomposition material, can be accurately ascertained by using a high-pressure sealed crucible test. The authentic thermal decomposition process of DPT encompasses two critical reactions: the decomposition of DPT itself and the secondary reaction and decomposition of its byproducts. A robust thermal decomposition kinetic model was established, integrating the findings from the DSC test results. Subsequently, the risk of thermal explosion during DPT storage was simulated by using a kinetic numerical simulation approach.

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“…After data processing, they are imported into Fork software for calculation and optimization of kinetic parameters 23 . This model operates under the assumption that the conversion rate is a state variable within the reaction system.…”

Section: Experiments and Methodsmentioning

confidence: 99%

Simulation of thermal hazards risk in octogen based on non-isothermal DSC data

Wang,

Jin,

et al. 2023

Sci Rep

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To evaluate the possible thermal risks associated with the storage of octogen (HMX), non-isothermal differential scanning calorimetry (DSC) experiments were conducted in order to ascertain the kinetic model and parameters governing its thermal decomposition. DSC measurements indicate that HMX underwent a crystal transformation prior to thermal decomposition. A kinetic model for the autocatalytic thermal decomposition process was developed through the analysis of its primary exothermic peaks. Subsequently, numerical simulations were performed using the aforementioned kinetic model to assess the potential thermal explosion hazard of HMX under two distinct storage conditions. The comparison was made between the models of HMX autocatalytic decomposition temperature and thermal explosion critical temperature under two distinct storage conditions. The prediction of the influence of ambient temperature on the critical temperature of thermal explosion is conducted simultaneously. Finally, the thermal hazard parameters of HMX under different package quality are given.

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Model identification and classification of autocatalytic decomposition kinetics

Cited by 6 publications

References 34 publications

Combustion Behavior of Cellulose Ester Fibrous Bundles from Used Cigarette Filters: Kinetic Analysis Study

Combustion Behavior of Cellulose Ester Fibrous Bundles from Used Cigarette Filters: Kinetic Analysis Study

Study on the Thermal Decomposition Risk of 3,7-Dinitro-1,3,5,7-tetraazabicyclo[3,3,1]nonane under Different Conditions

Simulation of thermal hazards risk in octogen based on non-isothermal DSC data

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