Bai Hui, Luo Yiming, Jiang Jun, Gou Ruijun, Zhang Shuhai, Hu Wenjun
School of Environment and Safety Engineering, North University of China, Taiyuan, 030051, Shanxi, China.
National Key Laboratory of Applied Physics and Chemistry, Xi'an, 710061, Shaanxi, China.
J Mol Model. 2022 Apr 4;28(5):111. doi: 10.1007/s00894-022-05095-x.
In order to understand the thermal decomposition characteristics of 3,4-Bis(3-nitrofurazan-4-yl)furoxan (DNTF), the thermal decomposition reaction of DNTF at 300-4000 K temperature programmed and constant temperatures of 2000 K, 2500 K, 3000 K, 3500 K, and 4000 K was simulated by ab initio computational molecular dynamics method. The thermal decomposition mechanism of DNTF at different temperatures was analyzed from the aspects of product evolution, cluster, potential energy curve, and reaction path. The analysis of products shows that the initial small molecular products are NO, NO, CO, CO, and N, and the final small molecular products are CO and N. In the early stage, the ring-opening reaction of furoxan in DNTF structure is the main trigger reaction, and the C-C bond is broken at the initial stage of reaction. The carbon chain structure produced by decomposition forms various cluster structures in the form of C-N bond. In addition, it was found that temperature significantly affects the decomposition rate of DNTF, but does not change its initial decomposition path.
为了解3,4-双(3-硝基呋咱-4-基)呋咱(DNTF)的热分解特性，采用从头算计算分子动力学方法模拟了DNTF在300 - 4000 K程序升温及2000 K、2500 K、3000 K、3500 K和4000 K恒温下的热分解反应。从产物演化、团簇、势能曲线和反应路径等方面分析了DNTF在不同温度下的热分解机理。产物分析表明，初始小分子产物为NO、NO、CO、CO和N，最终小分子产物为CO和N。在早期，DNTF结构中呋咱的开环反应是主要引发反应，反应初期C-C键断裂。分解产生的碳链结构以C-N键的形式形成各种团簇结构。此外，发现温度显著影响DNTF的分解速率，但不改变其初始分解路径。
