反应性分子动力学模拟在高能材料中嵌入氧化小分子以提高能量的反应机理,The Journal of Physical Chemistry C

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反应性分子动力学模拟在高能材料中嵌入氧化小分子以提高能量的反应机理
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2019-11-12 , DOI: 10.1021/acs.jpcc.9b09070
Yiwen Xiao ₁ , Lang Chen ₁ , Deshen Geng ₁ , Kun Yang ₁ , Jianying Lu ₁ , Junying Wu ₁ , Binshuo Yu ₁

Affiliation

通过将含氢或氮的氧化性小分子嵌入高能炸药的分子之间，可以获得新颖的主客体/多组分含能材料，从而可以提高炸药的爆炸能。为了更好地理解反应中小分子氧化的机理并提高能量，进行了ReaxFF-lg反应分子动力学模拟，研究了嵌入H形成的CL-20 / H ₂ O ₂溶剂化物在不同温度下的热分解反应。CL-20腔中的₂ O ₂。我们提出了一种分析方法来研究H ₂ O ₂的机理通过追踪H ₂ O ₂的H和O原子与CL-20的C，H，N和O原子之间的相互作用，了解CL-20反应中的反应。在CL-20 / H ₂ O ₂热分解期间，CL-20和H ₂ O ₂首先分解，然后分解产物发生反应。H ₂ O ₂分解产生的H原子，O原子和羟基（HO）与硝基的O原子连接，导致N-O键断裂。H ₂ O ₂生成的O原子分解与C原子连接，导致C–N键断裂，从而催化CL-20笼结构的破坏并提高CL-20的分解速率。最终，H ₂ O ₂的H和O原子_分别主要键合到CL-20的O和C原子上，这导致产生更多的H ₂ O和CO ₂并增加了释放的热量。这些机制增加了炸药的爆炸速度和压力。所提出的分析方法可用于研究其他客体/多组分含能材料的反应机理。

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Reaction Mechanism of Embedding Oxidizing Small Molecules in Energetic Materials to Improve the Energy by Reactive Molecular Dynamics Simulations

Novel host–guest/multicomponent energetic materials can be obtained by embedding hydrogen- or nitrogen-containing oxidizing small molecules between the molecules of high-energy explosives, which can improve their explosive energy. To better understand the mechanism of oxidizing small molecules in the reaction and improve the energy, ReaxFF-lg reactive molecular dynamics simulations were performed to investigate the thermal decomposition reaction at different temperatures of the CL-20/H₂O₂ solvate formed by embedding H₂O₂ in the cavity of CL-20. We propose an analytical method to investigate the mechanism of H₂O₂ in the CL-20 reaction by tracing the interactions between the H and O atoms of H₂O₂ and the C, H, N, and O atoms of CL-20. During thermal decomposition of CL-20/H₂O₂, CL-20 and H₂O₂ first separately decompose, and then, the decomposition products react. The H atoms, O atoms, and hydroxyl (HO) groups generated by H₂O₂ decomposition connect with the O atoms of nitro groups, leading to N–O bond cleavage. The O atoms generated by H₂O₂ decomposition connect with C atoms, leading to C–N bond cleavage, which catalyzes destruction of the CL-20 cage structure and increases the CL-20 decomposition rate. Eventually, the H and O atoms of H₂O₂ mainly bond to the O and C atoms of CL-20, respectively, which causes generation of greater amounts of H₂O and CO₂ and increases the heat released. These mechanisms increase the detonation velocity and pressure of explosives. The proposed analytical method can be used to investigate the reaction mechanisms of other host–guest/multicomponent energetic materials.

更新日期：2019-11-13

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