Mechanism of AZDEGDN accelerating the decomposition of nitrocellulose: insights from reactive molecular simulations

• Published in: Journal of thermal analysis and calorimetry Vol. 149; no. 21; pp. 11761 - 11775
• Main Authors: Zhang, Ting, Qin, Weihua, Meng, Weifeng, Guo, Zhuiyue, Geng, Shuang, Cao, Weiguo, Lan, Yanhua
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 01.11.2024; Springer Nature B.V
• Subjects: Ammonia; Analytical Chemistry; Cellulose esters; Cellulose nitrate; Chemistry; Chemistry and Materials Science; Decomposition; Decomposition reactions; Distribution functions; Energy distribution; Inorganic Chemistry; Measurement Science and Instrumentation; Molecular chains; Nitrogen dioxide; Physical Chemistry; Polymer Sciences; Radial distribution; Reaction mechanisms; AZDEGDN; Decomposition; Reactive forcefield; Reaction pathway; Nitrocellulose
• ISSN: 1388-6150; 1588-2926
• DOI: 10.1007/s10973-024-13495-9

To get better insight into the effect of plasticizer 1,5-diazido-3-oxopentane (AZDEGDN) on the decomposition of nitrocellulose (NC) binders, thermogravimetric and reactive forcefield (ReaxFF) simulation was conducted. The decomposition process of NC and NC/AZDEGDN was simulated at different temperatures (1000–3500 K), as well as the reaction path, main products, and decomposition mechanism. The main decomposition products of NC/AZDEGDN by ReaxFF were N 2 , H 2 , NH 3 , H 2 O, CO 2 , and NO 2 , and the main generation pathways were summarized and verified by the radial distribution function. The addition of AZDEGDN decreased the activation energy of NC and accelerated the decomposition of NC. Some molecules and fragments decomposed from AZDEGDN reacted with the intermediates of NC molecular chains and promoted the decomposition of NC. Meanwhile, NO 2 decomposed from NC acted on AZDEGDN molecules to accelerate the decomposition of AZDEGDN. This study provides atomic insights into the decomposition process of NC/AZDEGDN, which may be helpful for further research on the reaction mechanism of energetic fuels.