Hierarchical kinetic simulation for autocatalytic decomposition of cumene hydroperoxide at low temperatures

Chen, Jiann-Rong; Cheng, Shyh-Yuch; Yuan, Min-Hao; Kossoy, A.; Shu, Chi‐Min

doi:10.1007/s10973-009-0023-6

Cited by 27 publications

(3 citation statements)

References 16 publications

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“…It is known that an autocatalytic reaction is violently hazardous due to its unexpected initiation and a sudden large amount of heat generated. Based on the established kinetics model, thermal safety simulations of LLM-105 can be performed for its further practical application in various conditions. − …”

Section: Resultsmentioning

confidence: 99%

Kinetic Modeling of Overlapping Thermal Decomposition of 2,6-Diamino-3,5-dinitropyrazine-1-oxide: Two Consecutive Autocatalytic Reactions and the Thermal Safety Assessment

Wang

Sun

et al. 2021

J. Phys. Chem. C

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The practical application of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) highly requires the understanding of its thermal decomposition kinetics and thermal hazard prediction. In this study, by combining nonisothermal analysis and the advanced kinetic-based approach, a kinetic model comprised of two consecutive autocatalytic reactions was successfully identified to describe the complex overlapping thermal decomposition behavior of LLM-105, and the contribution of each step to the overall reaction was revealed. The established kinetic model enables the thermal safety evaluation of LLM-105 under different conditions, and the simulated results indicate that the adiabatic time to maximum rate after 24 h (TD24) and 8 h (TD8) of LLM-105 are 257.47 and 268.14 °C, respectively. In addition, the thermal hazard simulations of LLM-105 under mass storage further demonstrate that the self-accelerating decomposition temperature strongly depends on the storage quality, packaging material, and stacking forms of the explosives.

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Section: Resultsmentioning

confidence: 99%

Kinetic Modeling of Overlapping Thermal Decomposition of 2,6-Diamino-3,5-dinitropyrazine-1-oxide: Two Consecutive Autocatalytic Reactions and the Thermal Safety Assessment

Wang

Sun

et al. 2021

J. Phys. Chem. C

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“…Scholars generally believe that isothermal calorimetry experiment is a reliable way for characterizing autocatalytic reactions [13][14][15][16][17]. The results are shown in Table 4 and Fig.…”

Section: Isothermal Dsc Testsmentioning

confidence: 94%

Research on the thermal hazard of N-Nitrodihydroxyethyl dinitrate (DINA) under the action of diethanolamine

Liu

Chen

et al. 2021

E3S Web Conf.

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N-Nitrodihydroxyethyl dinitrate (DINA) is a commonly used energetic material. In this work, the effect of diethanolamine (DEA) on the thermal stability of DINA was studied. Firstly, the decomposition kinetics of DINA under the influence of DEA was analyzed by applying dynamic differential scanning calorimeter (DSC) experiments. Then, isothermal DSC tests with the “Interruption and re-scanning” method determined that the decomposition reactions of DINA containing 29% DEA consists of four continuous steps: the first step is a n-order reaction, and the last three steps are autocatalytic reactions. The kinetic parameters of the four-step reaction model were calculated by model-fitting method. Finally, the thermal risk parameter like TMRad was predicted based on the kinetic parameters, which has certain guiding significance for the process production of DINA.

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“…Typically, we need to use such an approach when there is inadequate information for building up a more detailed reaction kinetic model, and only some overall responses are available from experiment, instead of the composition variation. Formal reaction stages can represent complex multistage reactions that may include several independent and consecutive stages [18]. The reaction stages are demonstrated in reaction Eqs.…”

Section: Formal Reaction Stagesmentioning

confidence: 99%

Thermal decomposition on Aceox® BTBPC mixed with hydrochloric acid

Lin

Shu

Tsai

et al. 2015

J Therm Anal Calorim

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1,1-Bis(tert-butylperoxy)cyclohexane (BTBPC) has two active O-O peroxide groups and is usually used as an initiator in a chemical process. However, it also easily accelerates decomposition in the presence of certain catalysts. This paper discusses the runaway reactions of BTBPC alone or mixed with various concentrations of hydrochloric acid (HCl, 1.0, 2.0, 4.0, and 8.0 N). Essential thermokinetic parameters, including apparent exothermic onset temperature (T o ), peak temperature (T p ), apparent activation energy (E a ), heat of decomposition (DH d ), and rate constant (k), were evaluated by differential scanning calorimetry under the heating rates of 1.0, 2.0, 4.0, and 8.0°C min -1 . A kinetics-based curve fitting method was employed to appraise the possible kinetic models and their thermokinetic parameters at 4.0°C min -1 heating rate. All the BTBPC HCl mixtures have two exothermic peaks, but BTBPC alone and BTBPC mixed with 1.0 N HCl have just only one. 4.0 N HCl mixture has two endothermic peaks. T o of the first peak in 8.0 N HCl mixtures is shifted to lower temperatures, 46.1°C. The model of BTBPC is a single-stage reaction; however, BTBPC mixed with 1.0 or 2.0 N HCl is a two-stage decomposition reaction. Moreover, 4.0 or 8.0 N HCl mixture is three-and five-stage decomposition reaction, respectively. As more concentrated HCl is being mixed, kinetic models become more complex.Keywords 1,1-Bis(tert-butylperoxy)cyclohexane (BTBPC) Á Curve fitting method Á DSC Á Hydrochloric acid (HCl) Á Kinetic models List of symbols 2E a Apparent activation energy of reaction (kJ mol -1 ) DH max Maximum heat release (kJ kg -1 min -1 , or W g -1 ) DH d Heat of decomposition (kJ kg -1 ) DH p Heat release of peak (kJ kg -1 ) DH t Total heat release (kJ kg -1 ) kReaction rate constant (s -1 ) k o Pre-exponential factor in the Arrhenius equationMass of reactant (g) N Normality of hydrochloric acid (HCl) (eq mol -1 ) nOrder of reaction (dimensionless) n i Reaction order of ith stage (dimensionless) R Ideal gas constant (8.314 J mol -1 K -1 ) rReaction rate (g s -1 ) r rctn Reaction rate for the reactant in each stage of reaction (g s -1 )

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Hierarchical kinetic simulation for autocatalytic decomposition of cumene hydroperoxide at low temperatures

Cited by 27 publications

References 16 publications

Kinetic Modeling of Overlapping Thermal Decomposition of 2,6-Diamino-3,5-dinitropyrazine-1-oxide: Two Consecutive Autocatalytic Reactions and the Thermal Safety Assessment

Kinetic Modeling of Overlapping Thermal Decomposition of 2,6-Diamino-3,5-dinitropyrazine-1-oxide: Two Consecutive Autocatalytic Reactions and the Thermal Safety Assessment

Research on the thermal hazard of N-Nitrodihydroxyethyl dinitrate (DINA) under the action of diethanolamine

Thermal decomposition on Aceox® BTBPC mixed with hydrochloric acid

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