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Updated: Nov 29, 2025

Reaction Kinetics and Combustion Dynamics of I4O9 and Aluminum Mixtures
Published on: November 7, 2016
Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for
Jie Zhu1, Peng-Wei Zhu2, Qi-Xuan Du3
1College of Sciences, Nanjing Agricultural University, Nanjing, 210095, People's Republic of China. zhujie@njau.edu.cn.
Abstract:
With the purpose of searching novel, green and energetic oxidants, polynitro-acetone, polynitro-dimethyl ether, and polynitro-dimethylamine are designed as potential powerful oxidants and energetic materials in this work. Their optimized molecular geometries and electronic structures are calculated using density functional theory at m062x/6-311G++(d,p) level. Based on these results, heat of formation (HOF), detonation energy (Q), detonation velocity (D), and detonation pressure (P) are further evaluated. It is found that the oxygen-rich and chlorine-free compounds with 5 to 6 NO2 groups in molecule can be used as the potential energetic oxidants with high oxygen balance, while those with 3 to 4 NO2 groups are suitable for high-density energetic materials. Furthermore, stability correlations of all the compounds are established according to calculated bond order, natural bond orbital (NBO), bond dissociation enthalpies (BDE), and energy gaps (ΔELUMO-HOMO). Finally, burning rate is also calculated to show their potential application as oxidants in propellants. Graphical abstract.
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