The power of model-fitting kinetic analysis applied to complex thermal decomposition of explosives: reconciling the kinetics of bicyclo-HMX thermolysis in solid state and solution

Muravyev, Nikita V.; Melnikov, Igor N.; Моногаров, Константин А.; Kuchurov, Ilya V.; Пивкина, Алла Н.

doi:10.1007/s10973-021-10686-6

Cited by 17 publications

(24 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Generally speaking, for a single reaction path, the heat generated should not vary with the heating rate. Nevertheless, if a reaction is composed of several parallel reaction paths, there will be a strong correlation between the heat production and the heating rate. , To understand this, let us suppose a reaction containing different parallel reaction paths. Since the activation energy and heat production of each path is different, most of the reaction will proceed along the path of higher activation energy as the temperature increases.…”

Section: Resultsmentioning

confidence: 99%

Thermal Kinetics of Energetic CL-20/BTF Cocrystal Induced by Strong Intermolecular Coupling

et al. 2022

View full text Add to dashboard Cite

Energetic cocrystals are an attractive new family of explosives with a potential for high energy and low sensitivity. The practical application of cocrystal explosives highly requires in-depth understanding of their thermal kinetic behavior, but the relevant research is still rare. In this study, we selected CL-20/BTF (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane/benzotrifuroxan) cocrystal as a typical cocrystal explosive to investigate its thermal kinetics and decomposition mechanism. The thermal behavior of CL-20/BTF shows no phase transition or solid–liquid melting process before decomposition, which is distinct from those of pure CL-20 and BTF crystals. Further, we identified the thermal decomposition of CL-20/BTF as a particular reaction kinetics consisting of two parallel autocatalytic paths, in which the contribution of these two paths to the overall reaction varies with the change of heating rate. Based on the established kinetic model, important thermal safety indicators including TMRad and SADT are simulated. Finally, in situ infrared spectroscopy was performed to detect the molecular evolution of CL-20/BTF cocrystal during thermal decomposition, which is helpful to understand the origin of its thermal kinetics. It is found that the unique decomposition mechanism of strong intermolecular coupling between CL-20 and BTF molecules is responsible for the parallel reaction paths of the thermal kinetics of the CL-20/BTF cocrystal.

show abstract

Section: Resultsmentioning

confidence: 99%

Thermal Kinetics of Energetic CL-20/BTF Cocrystal Induced by Strong Intermolecular Coupling

et al. 2022

View full text Add to dashboard Cite

show abstract

“…6a), apparently due to intense boiling of the sample. Hence, in the series of runs used for kinetic analysis, we tune the sample mass to keep the smaller amplitude of the DSC peak values, within the 2-3 mW range, as in our previous studies 11 with high energetic materials.…”

Section: Thermal Decomposition Ofmentioning

confidence: 99%

“…[1][2][3] A thermokinetic study is carried out to comprehend the mechanism of a thermally induced process and to determine the controlling kinetic parameters. [4][5][6] The approaches of thermokinetic analysis can be broadly divided into two categories, i.e., isoconversional 7,8 and model-fitting [9][10][11] approaches. Most recent developments of thermokinetic methods mainly address the mathematical procedure, viz.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Thermal stability of emerging N6-type energetic materials: kinetic modeling of simultaneous thermal analysis data to explain sensitivity trends

Muravyev

Pronkin

Klenov

et al. 2023

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

“…The multiplier in Equation (1) is the reaction model. Various approaches have been proposed for thermokinetic analysis, the most effective being the model-fitting [ 29 , 30 ] and the isoconversional [ 31 , 32 ] techniques. The obtained kinetic parameters generally serve for obtaining mechanistic insights into the processes [ 33 , 34 ], or for predicting their thermal behavior [ 35 ].…”

Section: Introductionmentioning

confidence: 99%

Artificial Neural Networks for Pyrolysis, Thermal Analysis, and Thermokinetic Studies: The Status Quo

Muravyev

Luciano²,

Ornaghi

et al. 2021

Molecules

Self Cite

View full text Add to dashboard Cite

Artificial neural networks (ANNs) are a method of machine learning (ML) that is now widely used in physics, chemistry, and material science. ANN can learn from data to identify nonlinear trends and give accurate predictions. ML methods, and ANNs in particular, have already demonstrated their worth in solving various chemical engineering problems, but applications in pyrolysis, thermal analysis, and, especially, thermokinetic studies are still in an initiatory stage. The present article gives a critical overview and summary of the available literature on applying ANNs in the field of pyrolysis, thermal analysis, and thermokinetic studies. More than 100 papers from these research areas are surveyed. Some approaches from the broad field of chemical engineering are discussed as the venues for possible transfer to the field of pyrolysis and thermal analysis studies in general. It is stressed that the current thermokinetic applications of ANNs are yet to evolve significantly to reach the capabilities of the existing isoconversional and model-fitting methods.

show abstract

The power of model-fitting kinetic analysis applied to complex thermal decomposition of explosives: reconciling the kinetics of bicyclo-HMX thermolysis in solid state and solution

Cited by 17 publications

References 37 publications

Thermal Kinetics of Energetic CL-20/BTF Cocrystal Induced by Strong Intermolecular Coupling

Thermal Kinetics of Energetic CL-20/BTF Cocrystal Induced by Strong Intermolecular Coupling

Thermal stability of emerging N6-type energetic materials: kinetic modeling of simultaneous thermal analysis data to explain sensitivity trends

Artificial Neural Networks for Pyrolysis, Thermal Analysis, and Thermokinetic Studies: The Status Quo

Contact Info

Product

Resources

About