Simulation of thermal reaction mechanism between energetic components of hydroxyl-terminated polybutadiene propellant based on quantum chemical calculation

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL Progress in Reaction Kinetics and Mechanism Pub Date : 2019-07-15 DOI:10.1177/1468678319860989
Huang Weijia, Ming-Hua Chen, Zhen-Tao An, Li Zhang, Zhibao Jiang
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Abstract

In this article, hybrid functional B3LYP method is used to construct the reactant structure of energetic components in propellant at the bhandhlyp/6-31g(d) level, and to calculate the closed-shell layer of the system. At the bhandhlyp/6-31g(d) level, the energy difference (activation energy) between the transition state and the reactant was calculated and the reaction mechanism between energetic components was analyzed. It is found that the O30 atom of RDX first breaks off from the nitro group and is easier to break away from RDX and interact with the vertex atom Al1 of the Al13 cluster. With the further separation of O30, it also acts with Al11 until it completely breaks away from N26 atom. The activation energy of this reaction is 56.448 × 103 J mol−1. The oxygen dioxide atom in ammonium perchlorate is more likely to interact with the Al11 atom of the Al13 cluster. With the reaction proceeding, the O22 atom will not completely separate from the Cl19 atom. The activation energy of the reaction is 27.830 × 103 J mol−1.
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基于量子化学计算的端羟基聚丁二烯推进剂含能组分热反应机理模拟
本文采用杂化泛函B3LYP方法,在handhlyp/6-31g(d)水平上构建了推进剂中含能组分的反应物结构,并计算了体系的闭壳层。在handhlyp/6-31g(d)水平上,计算过渡态与反应物之间的能差(活化能),分析含能组分之间的反应机理。发现RDX的O30原子首先脱离硝基,更容易脱离RDX并与Al13簇的顶点原子Al1相互作用。随着O30的进一步分离,它还与Al11作用,直到它完全脱离N26原子。反应的活化能为56.448 × 103 J mol−1。高氯酸铵中的二氧化氧原子更容易与Al13簇中的Al11原子发生相互作用。随着反应的进行,O22原子不会与Cl19原子完全分离。反应的活化能为27.830 × 103 J mol−1。
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来源期刊
CiteScore
2.10
自引率
0.00%
发文量
5
审稿时长
2.3 months
期刊介绍: The journal covers the fields of kinetics and mechanisms of chemical processes in the gas phase and solution of both simple and complex systems.
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