Abstract In this work, we studied the thermal decomposition of a promising novel energetic compounds, 5-nitro-2,4,6-triaminopyrimidine -1,3-di-N-oxide (ICM-102), in an inert atmosphere. This energetic compound with a high measured density, high thermal decomposition temperature, high detonation velocity, and extremely low mechanical sensitivities has the widely application prospect in military and civilian fields. Therefore, a reliable description of the thermal decomposition kinetics is important to prevent or control the decomposition in such applications. While previous kinetic studies published on this system use simplified methods that avoid the fact that the entire process cannot be described by a single kinetic doublet. Here, we have studied the decomposition process by first separating the overall reaction into its two constituent steps which were subsequently analysed independently. The deconvolution was carried out using Fraser-Suzuki function that is capable of fitting an asymmetric peak fitting function. The resulting kinetic models and parameters proved to be able to reconstruct the original experimental curves but are also capable of producing accurate predictions of curves recorded at heating schedule different from those employed to record the experimental data used in the kinetic analysis. Finally, we have simulated three types of major decomposition reactions of ICM-102: the hydrogen transfer reactions and the C-NO2 homolysis theoretically. The direct C-NO2 homolysis prevails with the activation barrier at 188.8 kJ mol−1. The hydrogen transfer intramolecular or intermolecular with the activation barriers at 187.3 and 190.9 kJ mol−1, respectively. The reduced activation barriers than experimental results are due to that the simulation is carried out in monomolecular or bimolecular reaction systems.

中文翻译：

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5-硝基-2,4,6-三氨基嘧啶-1,3-二-N-氧化物（ICM-102）重叠多步热分解的联合动力学分析

摘要 在这项工作中，我们研究了一种有前途的新型含能化合物 5-硝基-2,4,6-三氨基嘧啶-1,3-二-N-氧化物 (ICM-102) 在惰性气氛中的热分解。这种高测量密度、高热分解温度、高爆速和极低机械敏感性的含能化合物在军事和民用领域具有广泛的应用前景。因此，热分解动力学的可靠描述对于防止或控制此类应用中的分解很重要。虽然之前在该系统上发表的动力学研究使用了简化的方法，但避免了整个过程无法用单个动力学双峰来描述的事实。这里，我们研究了分解过程，首先将整个反应分为两个组成步骤，然后独立分析。使用能够拟合非对称峰拟合函数的 Fraser-Suzuki 函数进行解卷积。由此产生的动力学模型和参数证明能够重建原始实验曲线，但也能够准确预测在加热计划中记录的曲线，这与用于记录动力学分析中使用的实验数据的曲线不同。最后，我们模拟了ICM-102的三种主要分解反应：氢转移反应和C-NO2均解反应。直接的 C-NO2 均裂占优势，激活势垒为 188.8 kJ mol-1。氢转移分子内或分子间的活化势垒分别为 187.3 和 190.9 kJ mol-1。活化能垒比实验结果降低是由于模拟是在单分子或双分子反应体系中进行的。