A theoretical insight on the exergonic mechanism for Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX)

IF 2.8 3区 化学 Q3 CHEMISTRY, PHYSICAL Chemical Physics Letters Pub Date : 2025-03-13 DOI:10.1016/j.cplett.2025.142041
Yinhua Ma , Zhiyang Chen , Nan Wang , Fangjian Shang , Meiheng Lv , Huaxin Liu , Runze Liu , Jianyong Liu
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Abstract

Cyclic nitramine hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) is a crucial energetic compound widely used in military applications. The thermal decomposition mechanism has attracted considerable interest because of its significance in understanding the sensitivity mechanism of cyclic nitramine materials. While numerous studies of RDX decomposition have focused on the initial unimolecular decomposition and the final products, the exergonic behaviors that could cause reaction growth have garnered limited attention. To gain a clear understanding of the exergonic mechanism during the decomposition of RDX, we performed a theoretical investigation of both unimolecular and bimolecular reactions using density functional theory (DFT). The results indicate that bimolecular reactions play an important role for RDX decomposition. The initial primary small molecule NO2, acts as a reactive catalyst that triggers the autocatalysis process, facilitating the decomposition of RDX. The main exothermic reactions are the NO2-autocatalysis reaction and hydrogen abstraction reaction by hydroxyl radicals (OH•). A “reaction loop” is identified that features favorable, exothermic interactions between RDX and the initial reactive species NO2, HONO, OH•, and NO. This loop accumulates energy and results in the formation of final products such as s-triazine (TAZ) and H2O.

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关于六氢-1,3,5-三硝基-1,3,5-三嗪(RDX)外显机理的理论见解
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来源期刊
Chemical Physics Letters
Chemical Physics Letters 化学-物理:原子、分子和化学物理
CiteScore
5.70
自引率
3.60%
发文量
798
审稿时长
33 days
期刊介绍: Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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