Insight into the combustion mechanism of nitroglycerin/nano-aluminum composite materials
- PDF / 1,631,990 Bytes
- 8 Pages / 595.276 x 790.866 pts Page_size
- 16 Downloads / 177 Views
ORIGINAL RESEARCH
Insight into the combustion mechanism of nitroglycerin/nano-aluminum composite materials Ying Zhao 1 & Zheng Mei 2 & Feng-Qi Zhao 3 & Si-Yu Xu 3 & Xue-Hai Ju 1 Received: 25 May 2020 / Accepted: 10 September 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract The ReaxFF-lg is used to simulate the thermal decomposition of the pure nitroglycerin (NG) and nitroglycerin/nano-Al (NG/Al) systems. The simulation results show that the decomposition pathway of NG is the rupture of C–H and O–N bonds. However, the rupture of C–O and N–O bonds of NG is the main decomposition pathway in the NG/Al system. The strong attraction Al to oxygen atoms accelerates NG decomposition. The reaction of the NG/Al system begins on the surface between NG and Al. The surface of aluminum particles is the first to be oxidized. As the temperature increases, O atoms attached to the surface of Al particles penetrate into the aluminum particles. The interior of aluminum particles gradually becomes disordered and fluffy from orderly arrangement. The interaction between O and Al constitutes the early combustion reaction of the NG/Al system, which reduces the production of O-containing intermediates. The attraction of Al to C is greater than that to N at high temperatures, which increases the yield of C-Al cluster and decrease the yield of CO2 at high temperature. The decomposition of NG/Al is an exothermic reaction without energy barrier. The decomposition of NG needs to overcome an energy barrier of 44.27 kcal/mol. Adiabatic simulation shows that the decomposition rate, heat release rate, and energy release rate of the NG/Al system are significantly higher than those of the NG system. This work presents a comprehensive insight into the interaction mechanism between nano-Al and NG. Keywords ReaxFF-lg . Nitroglycerin/nano-Al . Decomposition pathway . Aluminum-containing clusters . Adiabatic simulation
Introduction The energetic material (EMs) is a kind of substance material with high energy density. After EMs being stimulated in a certain way, a large amount of energy can be quickly released. Because of this high energy characteristic, EMs is widely used in military, aerospace, and Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11224-020-01640-7) contains supplementary material, which is available to authorized users. * Xue-Hai Ju [email protected] 1
Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, People’s Republic of China
2
Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA 91125, USA
3
Science and Technology on Combustion and Explosion Laboratory, Xian Modern Chemistry Research Institute, Xian 710065, People’s Republic of China
industrial fields [1, 2]. Nitroglycerin (NG) is a common energetic material. It is a colorless or yellowish viscous liquid. Meanwhile, it is also a powerful explosive that ca
Data Loading...
