共晶
分子间力
热分解
动力学
自催化
分解
爆炸物
活化能
化学
材料科学
物理化学
动能
热力学
物理
有机化学
氢键
分子
催化作用
量子力学
作者
Ying Yin,Jingkai Wang,Jie Chen,Jie Sun,Heliang Sui
标识
DOI:10.1021/acs.jpcc.1c05812
摘要
Energetic cocrystals are an attractive new family of explosives with a potential for high energy and low sensitivity. The practical application of cocrystal explosives highly requires in-depth understanding of their thermal kinetic behavior, but the relevant research is still rare. In this study, we selected CL-20/BTF (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane/benzotrifuroxan) cocrystal as a typical cocrystal explosive to investigate its thermal kinetics and decomposition mechanism. The thermal behavior of CL-20/BTF shows no phase transition or solid–liquid melting process before decomposition, which is distinct from those of pure CL-20 and BTF crystals. Further, we identified the thermal decomposition of CL-20/BTF as a particular reaction kinetics consisting of two parallel autocatalytic paths, in which the contribution of these two paths to the overall reaction varies with the change of heating rate. Based on the established kinetic model, important thermal safety indicators including TMRad and SADT are simulated. Finally, in situ infrared spectroscopy was performed to detect the molecular evolution of CL-20/BTF cocrystal during thermal decomposition, which is helpful to understand the origin of its thermal kinetics. It is found that the unique decomposition mechanism of strong intermolecular coupling between CL-20 and BTF molecules is responsible for the parallel reaction paths of the thermal kinetics of the CL-20/BTF cocrystal.
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