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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Desensitizing Effect of Graphene Oxide on Thermolysis Mechanisms of 4,4 '-Azo-1,2,4-triazole Studied by Reactive Molecular Dynamics Simulations
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Desensitizing Effect of Graphene Oxide on Thermolysis Mechanisms of 4,4 '-Azo-1,2,4-triazole Studied by Reactive Molecular Dynamics Simulations

机译：石墨烯氧化物对由反应分子动力学模拟研究4,4'-1,2,4-三唑的热解机制的脱敏作用

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摘要

Graphene oxide (GO) has obvious desensitizing effect on the thermal decomposition of energetic materials such as HMX, CL-20, etc. 4,4'-Azo-1,2,4-triazole (ATRZ) is known as a new type of energetic material with high N content; the underlying thermal decomposition mechanism of graphene oxide-ATRZ (GO-ATRZ) complex with low sensitivity has not been studied. The present work studies the thermal decomposition mechanisms of GO, ATRZ,and the GO-ATRZ complex (the number of carboxyl groups on GO:ATRZ = 2:1) by the ReaxFF molecular reactive dynamic simulations and kinetics calculations. As a result, it has been found that the main decomposition pathway of GO is the exfoliation of hydroxyl and carboxyl groups on the graphene sheet, whereas ATRZ breaks its five membered ring as the main decomposition path, and the ring further decomposes into small molecules, such as CHN, N-2, HN2, H2N2, etc. The major effect of GO on ATRZ is probably derived from the stable graphene sheet, which has space effect on ATRZ, and the strong oxidizing hydroxyl groups produced during GO decomposition, which results in the formation of CON and CHON. By calculating the activation energy of N-2 generation in the reactions, it can be concluded that the addition of GO can increase the decomposition activation energy of ATRZ (41.1 kJ.mol(-1)) in comparison with that of its pure substance (25.0 kJ.mol(-1)). Therefore, GO can be combined with ATRZ as a desensitizer where GO can improve the molecular stability of ATRZ.
机译：石墨烯氧化物（GO）对能量材料的热分解具有明显的脱敏作用，例如HMX，CL-20等。4,4'-AZO-1,2,4-三唑（ATRZ）被称为一种新型具有高N内容的精力充沛的材料;尚未研究石墨烯-ATRZ（GO-ATRZ）复合物具有低灵敏度的底层热分解机制。本作研究通过Reaxff分子反应动态模拟和动力学计算研究了Go，ATRZ和Go-ATRZ综合体的热分解机制（Go-ATRZ复合物（On Go：ATRZ = 2：1的数量）。结果，已经发现，去的主要分解途径是石墨烯片上羟基和羧基的剥离，而ATRZ将其五元环作为主要分解路径打破，并且环进一步分解成小分子，如CHN，N-2，HN2，H2N2等。atrz上的主要效果可能来自稳定的石墨烯片，其对ATRZ具有空间效应，并且在去分解期间产生的强氧化羟基，这是哪些结果在形成康涅狄格和春。通过计算反应中N-2生成的活化能，可以得出结论，与其纯物质的相比（41.1kJ.mol（-1））的添加可以增加分解活化能（41.1kJ.mol（-1）） 25.0 kj.mol（-1））。因此，可以将ATRZ与ATRZ相结合，其中GO可以提高ATRZ的分子稳定性。

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