C8N12O10: a promising energetic compound with excellent detonation performance and desirable sensitivity

2019 ◽  
Vol 43 (20) ◽  
pp. 7784-7789 ◽  
Author(s):  
Hualin Xiong ◽  
Guangbin Cheng ◽  
Zaichao Zhang ◽  
Hongwei Yang
Keyword(s):  
Mechanical Properties ◽  
Thermal Stability ◽  
High Heat ◽  
Heat Of Formation ◽  
High Density ◽  
Detonation Performance ◽  
Detonation Properties ◽  
Energetic Compound

A promising energetic molecule bis(4-nitro-1,2,5-oxadiazole-2-oxid-3-yl)-azo-1,2,4-oxadiazole was synthesized and characterized. It has high density, acceptable thermal stability, high heat of formation, outstanding detonation properties and desirable mechanical properties.

Theoretical study of energetic carbon-oxidized triazole and tetrazole derivatives

2015 ◽  
Vol 93 (3) ◽  
pp. 368-374 ◽  
Author(s):  
Guolin Xiong ◽  
Zhichao Liu ◽  
Qiong Wu ◽  
Weihua Zhu ◽  
Heming Xiao
Keyword(s):  
Thermal Stability ◽  
Density Functional ◽  
Theoretical Study ◽  
Molecular Design ◽  
High Energy ◽  
Heat Of Formation ◽  
Detonation Performance ◽  
Detonation Properties ◽  
Functional Theory ◽  
Tetrazole Derivatives

We investigated the heat of formation, density, thermal stability, and detonation properties of a series of carbon-oxidized triazole and tetrazole derivatives substituted by –NH2 and –NO2 groups using density functional theory. It is found that their properties are associated with the numbers of substituents and substitution positions in the parent ring. The results show that the –NO2 group is an effective structural unit for enhancing their detonation performance. It also indicates that the substitution positions play a very important role in increasing the heat of formation values of the derivatives. An analysis of impact sensitivity (h50) indicates that incorporating the –NH2 groups into the parent ring increases their thermal stability. Considering the detonation performance and thermal stability, seven of the designed compounds may be regarded as potential high-energy compounds. These results provide basic information for the molecular design of novel high-energy compounds.

Energetic aminated-azole assemblies from intramolecular and intermolecular N–H⋯O and N–H⋯N hydrogen bonds

2016 ◽  
Vol 52 (52) ◽  
pp. 8123-8126 ◽  
Author(s):  
Chunlin He ◽  
Ping Yin ◽  
Lauren A. Mitchell ◽  
Damon A. Parrish ◽  
Jean'ne M. Shreeve
Keyword(s):  
Thermal Stability ◽  
Hydrogen Bonds ◽  
High Density ◽  
Detonation Performance ◽  
Good Thermal Stability ◽  
Comprehensive Properties

Extensive H-bond interactions in four aminated azoles give them comprehensive properties, such as high density, good thermal stability and reasonable sensitivity as well as high detonation performance.

scholarly journals Using Rutile TiO2Nanoparticles Reinforcing High Density Polyethylene Resin

2014 ◽  
Vol 2014 ◽  
pp. 1-7 ◽  
Author(s):  
Vu Manh Tuan ◽  
Da Woon Jeong ◽  
Ho Joon Yoon ◽  
SangYong Kang ◽  
Nguyen Vu Giang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Thermal Stability ◽  
Tensile Strength ◽  
High Density Polyethylene ◽  
High Density ◽  
Melt Blending ◽  
Ft Ir ◽  
Blending Process ◽  
Fesem Micrographs ◽  
Ft Ir Spectroscopy

The TiO2nanoparticles were used as a reinforcement to prepare nanocomposites with high density polyethylene (HDPE) by melt blending process. The original TiO2(ORT) was modified by 3-glycidoxypropyltrimethoxysilane (GPMS) to improve the dispersion into HDPE matrix. The FT-IR spectroscopy and FESEM micrographs of modified TiO2(GRT) demonstrated that GPMS successfully grafted with TiO2nanoparticles. The tensile test of HDPE/ORT and HDPE/GRT nanocomposites with various contents of dispersive particles indicated that the tensile strength and Young’s modulus of HDPE/GRT nanocomposites are superior to the values of original HDPE and HDPE/ORT nanocomposites. At 1 wt.% of GRT, the mechanical properties of nanocomposites were optimal. In DSC and TGA analyses, with the presence of GRT in the nanocomposites, the thermal stability significantly increased in comparison with pure HDPE and HDPE/ORT nanocomposites. The better dispersion of GRT in polymer matrix as shown in FESEM images demonstrated the higher mechanical properties of HDPE/GRT nanocomposites to HDPE/ORT nanocomposites.

scholarly journals Theoretical calculation of nitro-1-(2,4,6-trinitrophenyl)-1H-azoles energetic compounds

2022 ◽  
Author(s):  
Zhibin Qi ◽  
Yong Lu ◽  
Rui-Jun Gou ◽  
Shu-Hai Zhang
Keyword(s):  
Thermal Stability ◽  
Density Functional ◽  
Heat Of Formation ◽  
The Other ◽  
Detonation Properties ◽  
Energetic Compounds ◽  
Functional Theory ◽  
Good Thermal Stability ◽  
Azole Ring ◽  
Imidazole Compounds

In order to study the properties of new energetic compounds formed by introducing nitroazoles into 2,4,6-trinitrobezene, the density, heat of formation and detonation properties of 36 nitro-1-(2,4,6-trinitrobenzene)-1H-azoles energetic compounds are studied by density functional theory, and their stability and melting point are predicted. The results show that most of target compounds have good detonation properties and stability. And it is found that nitro-1-(2,4,6-Trinitrophenyl)-1H-pyrrole compounds and nitro-1-(2,4,6-trinitropenyl)-1H-Imidazole compounds have good thermal stability, and their weakest bond is C-NO2 bond, the bond dissociation energy of the weakest bond is 222 kJ mol-1-238 kJ mol-1 and close to TNT (235 kJ mol-1). The weakest bond of the other compounds may be the C-NO2 bond or the N-N bond, and the strength of the N-N bond is related to the nitro group on azole ring.

Computational studies on a high density cage compound hexanitrohexaazaisowurtzitane derivative

2013 ◽  
Vol 91 (6) ◽  
pp. 369-374 ◽  
Author(s):  
Xiao-Hong Li ◽  
Xian-Zhou Zhang
Keyword(s):  
Thermal Stability ◽  
Density Functional ◽  
High Energy ◽  
Heat Of Formation ◽  
High Energy Density ◽  
Detonation Properties ◽  
Functional Theory ◽  
Dissociation Energies ◽  
Cage Compound ◽  
Detonation Velocity And Pressure

A newly designed polynitro cage compound with a framework of hexanitrohexaazaisowurtzitane (HNIW) was investigated by density functional theory (DFT) calculations. The molecular structure was optimized at the B3LYP/6-31G** level. IR spectrum, heat of formation (HOF), and thermodynamic properties were also predicted. The detonation velocity and pressure were evaluated by using the Kamlet–Jacobs equations, based on the theoretical density and condensed HOF. The bond dissociation energies (BDEs) and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that the first step of pyrolysis is the rupture of the N8–NO2 bond. The crystal structure obtained by molecular mechanics belongs to the P21 space group, with the following lattice parameters: Z = 2, a = 11.10 Å, b = 15.15 Å, c = 10.77 Å, ρ = 1.872 g cm−3. The designed compound has high thermal stability and good detonation properties, and is a promising high-energy-density compound.

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

2019 ◽  
Vol 43 (35) ◽  
pp. 13827-13831 ◽  
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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