A theoretical investigation on the structures, densities, detonation properties and pyrolysis mechanism of the nitro derivatives of toluenes

Wang, Guixiang; Gong, Xuedong; Liu, Yan; Du, Hongchen; Xu, Xin; Xiao, Heming

doi:10.1016/j.jhazmat.2009.12.088

Cited by 53 publications

(20 citation statements)

References 45 publications

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“…The higher the nitrogen content is, the higher the heat of formation, and, concurrently, the better the energetic performance. [25] By using the calculated densities and heats of formation of compounds 12-15, their detonation performances were calculated with EXPLO program (version 5.05). [6c, 10f, g] Studies on unstable high-nitrogen compounds that are on the borderline of existence and nonexistence allows the elucidation of the fundamental properties that affect their chemical stability and bonding.…”

Section: Resultsmentioning

confidence: 99%

“…[5a, 11] The theoretical densities of compounds 7 and 12-23 (Table 3) were obtained by using the statistical averaging method reported by Xiao and co-workers. [25] By using the calculated densities and heats of formation of compounds 12-15, their detonation performances were calculated with EXPLO program (version 5.05). However, in the case of com- Table 3.…”

Section: Resultsmentioning

confidence: 99%

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Synthesis and Promising Properties of a New Family of High‐Nitrogen Compounds: Polyazido‐ and Polyamino‐Substituted N,N′‐Azo‐1,2,4‐triazoles

et al. 2012

Chemistry A European J

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A new family of high-nitrogen compounds, that is, polyazido- and polyamino-substituted N,N'-azo-1,2,4-triazoles, were synthesized in a safe and convenient manner and fully characterized. The structures of 3,3',5,5'-tetra(azido)-4,4'-azo-1,2,4-triazole (15) and 3,3',5,5'-tetra(amino)-4,4'-azo-1,2,4-triazole (23) were also confirmed by X-ray diffraction. Differential scanning calorimetry (DSC) was performed to determine their thermal stability. Their heats of formation and density, which were calculated by using Gaussian 03, were used to determine the detonation performances of the related compounds (EXPLO 5.05). The heats of formation of the polyazido compounds were also derived by using an additive method. Compound 15 has the highest heat of formation (6933 kJ kg(-1)) reported so far for energetic compounds and a detonation performance that is comparable to that of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), while compound 23 has a decomposition temperature of up to 290 °C.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Synthesis and Promising Properties of a New Family of High‐Nitrogen Compounds: Polyazido‐ and Polyamino‐Substituted N,N′‐Azo‐1,2,4‐triazoles

et al. 2012

Chemistry A European J

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“…HEDMs have been widely investigated because of their excellent properties compared with those of conventional energetic materials such as large energy release, good thermal stability, and excellent detonation velocities [1][2][3][4]. Nitrogen-rich compounds are promising HEDMs [5,6], which attract our attention.…”

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confidence: 99%

Structural, Mechanical, and Electronic Properties of Monoclinic N2H5N3 Under Pressure

Liu

2015

Braz J Phys

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Structural, elastic, mechanical, and electronic properties of monoclinic N 2 H 5 N 3 at zero and high pressure have been investigated using the plane-wave ultrasoft pseudopotential method within the density-functional theory (DFT). The pressure dependences of structural parameters, elastic constants, mechanical properties, band gaps, and density of states of monoclinic N 2 H 5 N 3 have been calculated and discussed. The obtained results show that monoclinic N 2 H 5 N 3 is unstable at pressures exceeding the value 126.1 GPa. The ratio of B/G and the Cauchy's pressure indicate that monoclinic N 2 H 5 N 3 behaves in ductile nature with pressure ranging from 0 to 200 GPa.

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“…The studies on high-energy density compounds have been increasing recently due to their superior explosive performances [1][2][3][4]. Organic chemists and material scientists have been continuing research efforts to meet industrial and military requirements in order to develop new energetic materials with good thermal stability, higher performance, insensitivity, and economically and environmentally friendliness [5][6][7][8].…”

Section: Introductionmentioning

confidence: 99%

Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals.

Şen¹,

Yüksel²

2016

Journal of the Turkish Chemical Society, Section A: Chemistry

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Abstract:The B3LYP/6-311++G(2df,2p) density functional theory (DFT) method was used to investigate the molecular geometry and thermodynamic properties of RDX and RDX derivatives containing Al and B metals. The detonation velocity (D) and detonation pressure (P), estimated by using Kamlet-Jacobs and literature equations, respectively. Total energies (Et), frontier orbital energy (EHOMO, ELUMO), energy gap (ΔELUMO-HOMO) and theoretical molecular density (ρ) were calculated with Spartan 14 software package program. It was shown that the presence of aluminum and boron atoms affects the good thermal stabilities. The results suggest that the composite RDX-Al, RDX-B derivatives have further detonation performance and higher density than RDX. RDX-Al derivatives appeared to be superior to RDX-B mixtures in terms of these parameters. These results provide information on the molecular design of new energetic materials.

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A theoretical investigation on the structures, densities, detonation properties and pyrolysis mechanism of the nitro derivatives of toluenes

Cited by 53 publications

References 45 publications

Synthesis and Promising Properties of a New Family of High‐Nitrogen Compounds: Polyazido‐ and Polyamino‐Substituted N,N′‐Azo‐1,2,4‐triazoles

Synthesis and Promising Properties of a New Family of High‐Nitrogen Compounds: Polyazido‐ and Polyamino‐Substituted N,N′‐Azo‐1,2,4‐triazoles

Structural, Mechanical, and Electronic Properties of Monoclinic N2H5N3 Under Pressure

Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals.

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