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
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DOI：
10.1021/acs.jpcc.1c05290
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发表时间：
2021-09
期刊：
影响因子：
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通讯作者：
Jingkai Wang;Chen Li;Jie Sun;Heliang Sui;Jichun Huang;Zhi-rong Suo;Ying Yin
中科院分区：
文献类型：
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作者：
Jingkai Wang;Chen Li;Jie Sun;Heliang Sui;Jichun Huang;Zhi-rong Suo;Ying Yin
2,6-二氨基-3,5-二硝基吡嗪-1-氧化物（LLM-105）的实际应用非常需要了解其热分解动力学和热危害预测。在这项研究中，通过结合非等温分析和先进的动力学方法，成功地确定了由两个连续自催化反应组成的动力学模型来描述LLM-105复杂的重叠热分解行为，并揭示了每个步骤对整个反应的贡献。建立的动力学模型能够对LLM-105在不同条件下的热安全性进行评估，模拟结果表明LLM-105在24 h（TD24）和8 h（TD8）后达到最大速率的绝热时间分别为257.47和268.14 °C。此外，LLM-105在大容量存储下的热危险模拟进一步表明，自加速分解温度强烈依赖于炸药的存储质量、包装材料和堆放形式。
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.