Molecular Design and Property Prediction for a Series of Novel Dicyclic Cyclotrimethylene Trinitramines (RDX) Derivatized as High Energy Density Materials

2015 ◽  
Vol 119 (29) ◽  
pp. 8250-8255 ◽  
Author(s):  
Cheng Shen ◽  
Pengcheng Wang ◽  
Ming Lu
Keyword(s):  
Energy Density ◽  
Molecular Design ◽  
High Energy ◽  
High Energy Density ◽  
Property Prediction ◽  
High Energy Density Materials

Molecular design of nitro-oxide-substituted cycloalkane derivatives for high-energy-density materials

2020 ◽  
Vol 1212 ◽  
pp. 128128 ◽  
Author(s):  
Keunhong Jeong ◽  
Inhye Sung ◽  
Hyeong Uk Joo ◽  
Taesoo Kwon ◽  
Jong Min Yuk ◽  
...  
Keyword(s):  
Energy Density ◽  
Molecular Design ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Materials

scholarly journals Molecular Design of 3,3′-Azobis-1,2,4,5-tetrazine-Based High-Energy Density Materials

2010 ◽  
Vol 26 (12) ◽  
pp. 3337-3344 ◽  
Author(s):  
ZHANG Jing-Jing ◽  
◽  
GAO Hong-Wei ◽  
WEI Tao ◽  
WANG Chao-Jie ◽  
...  
Keyword(s):  
Energy Density ◽  
Molecular Design ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Materials

scholarly journals Molecular Design of Long Intra-annular Nitrogen Chains：3H-tetrazolo[1,5-d]tetrazole-Based High-Energy-Density Materials

2021 ◽  
Author(s):  
Xiuxiu Zhao ◽  
Yingchao Zhang ◽  
Congxia Xie ◽  
Long Tan
Keyword(s):  
Energy Density ◽  
Detonation Velocity ◽  
Molecular Design ◽  
Dft Method ◽  
High Energy ◽  
High Energy Density ◽  
Detonation Pressure ◽  
Thermal Decomposition Mechanism ◽  
Energetic Compounds ◽  
High Energy Density Materials

Energetic compounds containing long nitrogen chain, have been a research hotspot. Fused heterocycles are stable due to their aromatic systems. The compound obtained by combining long nitrogen chain and fused ring can not only retain good energetic property, but also ensure better stability. This work designed eight fused heterocycle-based energetic compounds, 3H-tetrazolo[1,5-d]tetrazole (1) and its derivatives (2-8), containing a nitrogen chain with seven nitrogen atoms. The HOF, thermal stability, and energetic properties of these compounds were studied by using the DFT method. The results show that the introduction of -NO2, -N3, -NF2, -ONO2, -NHNO2 groups increased the density, HOF, detonation velocity, and detonation pressure greatly. The densities of 3, 5, 7, and 8 fall within the range designated for high-energy-density materials. The calculated detonation velocity of the compounds 3 and 8 are up to 9.86 km s-1 and 9.78 km s-1, which are superior to that of CL-20. The kinetic study of the thermal decomposition mechanism indicates that the N-R bonds maybe not the weakest bonds of these compounds. The tetrazole ring opening of the heterocycle-based energetic compounds, followed by N2 elimination is predicted to be the primary decomposition channel, whether or not they have substituent groups.

Molecular Design of 1,2,4,5-Tetrazine-Based High-Energy Density Materials

2009 ◽  
Vol 113 (33) ◽  
pp. 9404-9412 ◽  
Author(s):  
Tao Wei ◽  
Weihua Zhu ◽  
Xiaowen Zhang ◽  
Yu-Fang Li ◽  
Heming Xiao
Keyword(s):  
Energy Density ◽  
Molecular Design ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Materials

Chemical study of fused ring tetrazine derivatives as possible high energy density materials (HEDMs)

2021 ◽  
Vol 27 (9) ◽  
Author(s):  
Yuhe Jiang ◽  
Yuqin Luo ◽  
Jia Liu ◽  
Lu Zhang ◽  
Jinting Wu ◽  
...  
Keyword(s):  
Energy Density ◽  
Chemical Study ◽  
High Energy ◽  
High Energy Density ◽  
High Energy Density Materials ◽  
Fused Ring
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