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Mechanism, Kinetics and Thermodynamics of Decomposition for High Energy Derivatives of [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine
Molecules ( IF 4.2 ) Pub Date : 2022-10-17 , DOI: 10.3390/molecules27206966
Aleksandr V Stankevich 1, 2 , Svetlana G Tolshchina 1 , Anna V Korotina 1 , Gennady L Rusinov 1 , Irina V Chemagina 2 , Valery N Charushin 1
Affiliation  

This paper presents the data of research studies on the mechanisms, kinetics and thermodynamics of decomposition of three high-energy compounds: [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine-3,6-diamine (TTDA), 3-amino-6-hydrazino[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine (TTGA) and 3,6-dinitroamino[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine (DNTT). The points of change of the reaction mechanisms under thermal effects with different intensities from 0.1 to 2000 s−1 have been established. The values of activation and induction energies for the limiting stages of decomposition have been obtained. The formation of nanostructured carbon nitride (α-C3N4) in condensed decomposition products, cyanogen (C2N2) and hydrogen cyanide (HCN) in gaseous products have been shown. Concentration-energy diagrams for the reaction products have been compiled. The parameters of heat resistance and thermal safety proved to be: 349.5 °C and 358.2 °C for TTDA; 190.3 °C and 198.0 °C for TTGA; 113.4 °C and 114.1 °C for DNTT. The energy and thermodynamic properties have also been estimated. This work found the activation energy of the decomposition process to be 129.0 kJ/mol for TTDA, 212.2 kJ/mol for TTGA and 292.2 kJ/mol for DNTT. The average induction energy of the catalytic process (Ecat) for TTGA was established to be 21 kJ/mol, and for DNTT-1500–1700 kJ/mol. The induction energy of the inhibition process (Eing) of TTDA was estimated to be 800–1400 kJ/mol.

中文翻译:

[1,2,4]三唑并[4,3-b][1,2,4,5]四嗪高能衍生物的分解机理、动力学和热力学

本文介绍了三种高能化合物的分解机理、动力学和热力学研究数据:[1,2,4]三唑并[4,3- b ][1,2,4,5]四嗪- 3,6-二胺 (TTDA)、3-氨基-6-肼基[1,2,4]三唑并[4,3- b ][1,2,4,5]四嗪 (TTGA) 和 3,6-二硝基氨基[1,2,4]三唑并[4,3- b ][1,2,4,5]四嗪 (DNTT)。建立了0.1~2000 s -1不同强度热作用下反应机理的变化点。已经获得了分解的极限阶段的活化能和感应能值。形成纳米结构的氮化碳(α-C 3 N 4) 冷凝分解产物中的氰 (C 2 N 2) 和气态产品中的氰化氢 (HCN)。已经编制了反应产物的浓度-能量图。耐热性和热安全性参数证明为:TTDA 349.5°C和358.2°C;TTGA 为 190.3 °C 和 198.0 °C;DNTT 为 113.4 °C 和 114.1 °C。还估计了能量和热力学性质。这项工作发现分解过程的活化能为 TTDA 为 129.0 kJ/mol,TTGA 为 212.2 kJ/mol,DNTT 为 292.2 kJ/mol。TTGA 的催化过程 (Ecat) 的平均感应能量确定为 21 kJ/mol,DNTT-1500-1700 kJ/mol。TTDA 的抑制过程 (Eing) 的感应能量估计为 800-1400 kJ/mol。
更新日期:2022-10-18
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