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

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 temperat...