Molecular design of trinitromethyl-substituted nitrogen-rich heterocycle derivatives with good oxygen balance as high-energy density compounds

2013 ◽  
Vol 24 (5) ◽  
pp. 1725-1736 ◽  
Author(s):  
Qiong Wu ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Energy Density ◽  
Molecular Design ◽  
High Energy ◽  
High Energy Density ◽  
Oxygen Balance ◽  
High Energy Density Compounds

Theoretic design of 1,2,3,4-tetrazine-1,3-dioxide-based high-energy density compounds with oxygen balance close to zero

2013 ◽  
Vol 24 (5) ◽  
pp. 1579-1590 ◽  
Author(s):  
Qiong Wu ◽  
Yong Pan ◽  
Xuelan Xia ◽  
Yuling Shao ◽  
Weihua Zhu ◽  
...  
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
Oxygen Balance ◽  
High Energy Density Compounds

High-nitrogen nitrotetrazole substituted tetrazole 3-N-oxides as potential high energy density compounds

2018 ◽  
Vol 96 (5) ◽  
pp. 459-465
Author(s):  
Qiong Wu ◽  
Qidi Li ◽  
Kai Li ◽  
Hang Li ◽  
Bo Kou ◽  
...  
Keyword(s):  
Energy Density ◽  
Density Functional ◽  
High Energy ◽  
Heat Of Formation ◽  
High Energy Density ◽  
Lower Sensitivity ◽  
Detonation Pressure ◽  
Oxygen Balance ◽  
High Nitrogen ◽  
High Energy Density Compounds

In this work, two series of novel high-nitrogen tetrazole 3-N-oxides substituted by different nitrotetrazoles were designed, and their structure and properties were investigated by using the density functional theory (DFT) method. The results shown that though there are only one to two energetic substituents in the structure, because of the high nitrogen content, ideal oxygen balance, and the big conjugated structure, all eight designed compounds not only have high heat of formation (655.4–845.6 kJ/mol), high density (1.83–1.93 g/cm3), and high detonation performance (detonation velocity: 9.06–9.50 km/s; detonation pressure: 36.7–41.8 GPa), but also possess reduced impact sensitivity (23–98 cm). Fully analyzing the energy and sensitivity, A1 and A4 have higher energy and lower sensitivity than one famous high energy compound 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX), and A3, B1, and B4 have comparable overall performance with HMX, showing that these five designed compounds may be considered as the potential high energy density compounds. In addition, the introduction of one extra nitro group into the tetrazole 3-N-oxide could not improve the combination property generally.

Looking for high energy density compounds among polynitraminecubanes

2012 ◽  
Vol 19 (2) ◽  
pp. 571-580 ◽  
Author(s):  
Wei-Jie Chi ◽  
Lu-Lin Li ◽  
Bu-Tong Li ◽  
Hai-Shun Wu
Keyword(s):  
Energy Density ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Compounds
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