Some aspects of detonation. Part 2.—Detonation velocity as a function of oxygen balance and heat of formation

Four types of nitrogen-rich heterocycles substituted with -NO2, -NHNO2 and -C(NO2)3 explosophoric groups were explored as potential explosives and propellants materials. The calculated crystal density (?0)and the condensed phase heat of formation (?H?0f)for each of the twelve structures investigated shows that all these derivatives possess high (1.834-1.980 g cm-3)(?H?0f) and (605-2130 kJ kg-1) values. Interesting properties such as detonation velocity (D), pressure (P) and specific impulse (Isp) were calculated using the Kamlet-Jacobs method and ISPBKW thermochemical code. Detonation velocity and pressure in excess of 8.44 km s-1 and 32.87 GPa was obtained in all cases. Furthermore, trinitromethyl substituted derivatives shows performance exceeding that of HMX with an estimated D = 9.32-9.72 km s-1 and P = 40.61-43.82 GPa. Some -NO2 and -NHNO2 substituted derivatives were shown to be impact insensitive while retaining good detonation performance and thus are regarded as potential replacement for current RDX -based explosives. Finally, the calculated specific impulse (Isp between 248 and 270 s) of all investigated derivatives indicate that these energetic materials can be considered as possible ingredient in future rocket propellant compositions.

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A comparative study of the structure, energetic performance and stability of nitro-NNO-azoxy substituted explosives

Journal of Materials Chemistry A ◽

10.1039/c4ta04716h ◽

2014 ◽

Vol 2 (48) ◽

pp. 20806-20813 ◽

Cited By ~ 19

Author(s):

Yuan Wang ◽

Shenghua Li ◽

Yuchuan Li ◽

Rubo Zhang ◽

Dong Wang ◽

...

Keyword(s):

Comparative Study ◽

Nitro Group ◽

Detonation Velocity ◽

Heat Of Formation ◽

Detonation Pressure ◽

Unique Structure ◽

Energetic Performance

Nitro-NNO-azoxy group: the unique structure could improve the density, heat of formation, detonation velocity and detonation pressure of an explosive. Compared with the nitro group, the nitro-NNO-azoxy group has a stronger energetic and electron-attracting property.

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An interesting ring cleavage of a 1,2,4-oxadiazole ring

New Journal of Chemistry ◽

10.1039/c7nj01119a ◽

2017 ◽

Vol 41 (12) ◽

pp. 4797-4801 ◽

Cited By ~ 3

Author(s):

Qiong Yu ◽

Guangbin Cheng ◽

Xuehai Ju ◽

Chunxu Lu ◽

Hongwei Yang

Keyword(s):

Detonation Velocity ◽

Ring Opening ◽

Impact Sensitivity ◽

Ring Cleavage ◽

Oxygen Balance ◽

Zero Density ◽

Ring Opening Reaction ◽

Acidic Conditions

Ring-opening reaction: owing to the instability of the 1,2,4-oxadiazole ring under acidic conditions, unexpected compounds 2 and 3 were obtained. Compound 2 exhibits an oxygen balance of zero, density of 1.89 g cm−1 and detonation velocity of 9307 m s−1 as well as impact sensitivity of 20 J.

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Balancing good oxygen balance and high heat of formation by incorporating of -C(NO2)2F Moiety and Tetrazole into Furoxan block

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128934 ◽

2020 ◽

Vol 1222 ◽

pp. 128934

Author(s):

Lianjie Zhai ◽

Jiarong Zhang ◽

Minjie Wu ◽

Huan Huo ◽

Fuqiang Bi ◽

...

Keyword(s):

High Heat ◽

Heat Of Formation ◽

Oxygen Balance

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3-Trinitromethyl-4-nitro-5-nitramine-1H-pyrazole: a high energy density oxidizer

New Journal of Chemistry ◽

10.1039/c9nj02732g ◽

2019 ◽

Vol 43 (35) ◽

pp. 13827-13831 ◽

Cited By ~ 2

Author(s):

Hualin Xiong ◽

Hongwei Yang ◽

Guangbin Cheng

Keyword(s):

Energy Density ◽

Specific Impulse ◽

High Energy ◽

Heat Of Formation ◽

High Density ◽

High Energy Density ◽

Detonation Performance ◽

Oxygen Balance

A novel oxygen-rich compound was designed and synthesized. The combination of high density, positive heat of formation, high positive oxygen balance, high specific impulse and high detonation performance makes it a promising high energy density oxidizer.

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

Canadian Journal of Chemistry ◽

10.1139/cjc-2017-0381 ◽

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.

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Explosive potential of energetic mixtures based on hydrogen peroxide

Materiały Wysokoenergetyczne / High Energy Materials ◽

10.22211/matwys/0183 ◽

2019 ◽

pp. 14-20

Author(s):

Andrzej Papliński

Keyword(s):

Hydrogen Peroxide ◽

Ethylene Glycol ◽

Aqueous Solutions ◽

Detonation Velocity ◽

Oxygen Balance ◽

Gaseous Products ◽

Wide Range ◽

Explosive Properties ◽

Products Of Reaction ◽

Energetic Compositions

The explosion and detonation of energetic compositions based on hydrogen peroxide (H2O2, HP) is investigated. Fuels with different oxygen balance were considered in the mixture with HP/methanol, ethylene glycol, glycerine ethanol. Detonation performance at a wide range of reciprocal HP/fuel concentrations was examined. Heats of explosion at constant volume, detonation velocity, as well as volume of gaseous products of reaction were estimated in thermochemical evaluations. The modification of explosive properties of the high-energetic CHNO material by addition of hydrogen peroxide, was also investigated. To represent CHNO explosives, nitromethane was considered. In the performed analysis, aqueous solutions of hydrogen peroxide were considered with the aim of obtaining the appropriate fuel/HP/water ratios to predict potential explosive compositions.

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