NEPE推进剂热解氧化的分子动力学模拟,Propellants, Explosives, Pyrotechnics

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NEPE推进剂热解氧化的分子动力学模拟
Propellants, Explosives, Pyrotechnics ( IF 1.7 ) Pub Date : 2022-09-14 , DOI: 10.1002/prep.202200159
Zhengcheng Wen ₁ , Xiang Zhao ₁ , Heping Li ₁ , Xuefeng Huang ₁ , Fang Wang ₂ , Wei Li ₂ , Gen Tang ₂ , Muye Feng ₃

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NEPE推进剂是一种具有高能量和良好低温力学性能的新型推进剂。然而，由于缺乏对其微观热解氧化机理的详细研究，其燃烧性能难以调控，限制了其进一步发展。因此，核-壳纳米粒子模型（Al/Al ₂ O ₃/HMX/NEPE)本文构建了12257个原子。基于上述力场，我们主要分析高温热解的行为。同时获得关键中间产物和关键原反应。发现NEPE推进剂的热解和氧化大致可分为三个阶段：（1）热解升温阶段（0-200 ps），（2）快速反应阶段（200-400 ps），（3）稳定反应阶段（400-1200 ps）。HMX/NEPE在Al(Aluminium)核表面的热解和氧化本质上是大分子结构的逐渐断裂。由于高温热解，系统中产生大量的NO ₂、NO、NH和NH ₂。NO, NO ₂与NH和NH _{2相互作用}，导致N ₂和H ₂ O迅速积累，同时产生大量热量，是造成系统发热的主要原因。本研究对NEPE固体推进剂的配方设计和燃烧性能调控具有一定的参考价值。

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Molecular Dynamics Simulation of the Pyrolysis and Oxidation of NEPE Propellant

NEPE propellant is a new type of propellant with high energy and good low-temperature mechanical properties. However, due to the lack of detailed research on its microscopic pyrolysis and oxidation mechanism, its combustion performance is challenging to regulate, limiting the further development. Therefore, a core-shell nanoparticle model (Al/Al₂O₃/HMX/NEPE) with 12257 atoms is constructed in this paper. Based on the above force field, we mainly analyze the behavior of high temperature pyrolysis. At the same time, key intermediate products and key original reactions are obtained. It is found that the pyrolysis and oxidation of NEPE propellant can be roughly divided into three stages: (1) Pyrolytic warming stage (0–200 ps), (2) Rapid reaction stage (200–400 ps), (3) Stable reaction stage (400–1200 ps). The pyrolysis and oxidation of HMX/NEPE on the Al(Aluminium) core surface is essentially a gradual fracture of the macromolecular structure. Due to high temperature pyrolysis, a large amount of NO₂, NO, NH and NH₂ are produced in the system. NO, NO₂ interacts with NH and NH₂, resulting in the rapid accumulation of N₂ and H₂O while generating a large amount of heat, which is the main reason for the heating of the system. The present study would contribute to the formulation design and combustion performance regulation of NEPE solid propellants, which is an essential reference value.

更新日期：2022-09-14

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