Kinetic model of thermal decomposition of CL-20/HMX co-crystal for thermal safety prediction

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

“…As shown in Figure S1, T o increases with heating rates; this characteristic of dynamic DSC curves reveals autocatalytic nature. , For each step reaction, a generalized autocatalysis (full autocatalysis) model was considered. Note that full autocatalysis is a useful model comprised of an initial n -order reaction and a subsequent autocatalytic reaction, in which the reaction rates of the n -order reaction ( r n ) and the autocatalytic reaction ( r auto ) can be expressed as follows , where r is the reaction rate, A is the pre-exponential factor, E is the activation energy, n 1 and n 2 are the reaction orders, R is the gas constant, T represents the temperature, and α is the conversion of samples. Correspondingly, the full autocatalysis can be written as , Accordingly, the kinetic model structure of thermal decomposition of LLM-105 can be written as where Q represents the heat production of a reaction, and i = 1 and 2 represent two consecutive steps.…”

“…15,19 For each step reaction, a generalized autocatalysis (full autocatalysis) model was considered. Note that full autocatalysis is a useful model comprised of an initial n-order reaction and a subsequent autocatalytic reaction, 15 in which the reaction rates of the norder reaction (r n ) and the autocatalytic reaction (r auto ) can be expressed as follows 18,20 n r A order reaction: e ( 1)…”

“…where r is the reaction rate, A is the pre-exponential factor, E is the activation energy, n 1 and n 2 are the reaction orders, R is the gas constant, T represents the temperature, and α is the conversion of samples. Correspondingly, the full autocatalysis can be written as 18,20…”

“…In the last few decades, kinetic-based simulations have been developed as an effective approach for the kinetics modeling of complex reactions. − However, it is only recently that this kinetic-based approach has been applied for modeling the complex thermal decomposition of EM . In this study, we focus on the establishment of a comprehensive kinetic model for describing the complex overlapping decomposition of LLM-105 and present critical indicators for its thermal safety assessment.…”

“…14−17 However, it is only recently that this kinetic-based approach has been applied for modeling the complex thermal decomposition of EM. 18 In this study, we focus on the establishment of a comprehensive kinetic model for describing the complex overlapping decomposition of LLM-105 and present critical indicators for its thermal safety assessment. The results of kinetic analysis, including the contributions of each reaction step to the overall reaction, are discussed by assuming that the kinetic data of the overall reaction process is the sum of two consecutive reaction steps.…”