Diazoamination: A simple way to enhance detonation performance of aminoaromatic and aminoheterocyclic energetic materials

Bondarchuk, Sergey V.

doi:10.1016/j.fpc.2021.05.001

Cited by 13 publications

(11 citation statements)

References 43 publications

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“…The calculation of solid-phase heat of formation is detailed in the Supporting Information. Comparing the heat of formation, the experimentally tested β-HMX is 75.0 kJ mol –1 and the heat of formation calculated in this method is 24.16 kJ mol –1 , which is within the acceptable error range. Therefore, we use this method to calculate it with ζ-HMX.…”

Section: Resultssupporting

confidence: 54%

“…Bondarchuk reported convenient and cheap methods for the calculation of solid-state HOF. 24,25 The crystal structure of matter fundamentally determines the difference in physical and chemical properties. 26 Accurate unit cell parameters are crucial for the study of HMX crystal transformation.…”

Section: Introductionmentioning

confidence: 99%

“…Gaussian09 is used to estimate the heat of formation. Bondarchuk reported convenient and cheap methods for the calculation of solid-state HOF. , …”

Section: Introductionmentioning

confidence: 99%

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Study on the Crystal Structure and Properties of a New Crystal Form: ζ-HMX

Wang

Chen

et al. 2023

J. Phys. Chem. C

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HMX is often used in military explosives and propellants due to its superior explosive properties. There already exist five different crystal forms of HMX. This paper synthesized a new form of ζ-HMX, in which the crystal is a trigonal system, and the space group is R3̅c. The crystal density is 1.330 g cm–3, and the calculated porosity is 31.0%, which provides the possibility for adsorption inside molecules and coating of military explosives. The crystal structure was tested by an X-ray single-crystal diffractometer. The thermal analysis, infrared spectroscopy, powder X-ray diffraction (XRD), explosion performance, and safety performance were compared with the most stable-state β-HMX. The detonation velocity of ζ-HMX is 7530 m s–1, and the detonation pressure is 20.03 GPa. It has certain advantages in sensitivity, and this experimental result is in good agreement with the theoretical calculation of the crystal structure and electronic energy. This study has a certain reference value for HMX application in mixed explosives and propellants.

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Section: Resultssupporting

confidence: 54%

Section: Introductionmentioning

confidence: 99%

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Study on the Crystal Structure and Properties of a New Crystal Form: ζ-HMX

Wang

Chen

et al. 2023

J. Phys. Chem. C

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“…In the field of high-energy materials science, the intrinsic properties of reactants are considered fundamental characteristics of high-energy materials. However, the calorific value, serving as a crucial technical parameter, holds significant reference value in assessing the performance of high-energy materials. − All salt compounds had a high positive heat of formation (297.8–942.5 kJ mol –1 ), which is significantly higher than that of TNT. According to the calculation of the enthalpy of organic salt formation by the Born–Haber energy cycle, an isobond reaction of anions and cations is first constructed.…”

Section: Resultsmentioning

confidence: 99%

Interaction of Nitrogen-Rich Cations with Azotriazolone Anions through Ion Exchange Results in the Formation of Energetically Stable and Insensitive Compounds

Xie,

Zhou,

Wang

et al. 2023

Inorg. Chem.

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“…The enthalpy of sublimation either vaporization [ 59 ] can be represented as Equation (3):

where SA is the molecular surface area for compound structure,

is described as an indicator of the variability of the electrostatic potential on the molecular surface, and υ is interpreted as showing the degree of balance between the positive and negative potentials on the molecular surface where a, b, and c are fitting parameters. It is noteworthy that some recent work [ 60 , 61 ] has been conducted to obtain the crystal density based on crystal phase optimization and to estimate the enthalpy of formation based on the chemical molecular formula. However, we are not familiar with first-principles calculation at present, so we chose quantum chemical calculation.…”

Section: Methodsmentioning

confidence: 99%

Insensitive High-Energy Density Materials Based on Azazole-Rich Rings: 1,2,4-Triazole N-Oxide Derivatives Containing Isomerized Nitro and Amino Groups

Yang

et al. 2023

IJMS

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It is an arduous and meaningful challenge to design and develop new energetic materials with lower sensitivity and higher energy. How to skillfully combine the characteristics of low sensitivity and high energy is the key problem in designing new insensitive high-energy materials. Taking a triazole ring as a framework, a strategy of N-oxide derivatives containing isomerized nitro and amino groups was proposed to answer this question. Based on this strategy, some 1,2,4-triazole N-oxide derivatives (NATNOs) were designed and explored. The electronic structure calculation showed that the stable existence of these triazole derivatives was due to the intramolecular hydrogen bond and other interactions. The impact sensitivity and the dissociation enthalpy of trigger bonds directly indicated that some compounds could exist stably. The crystal densities of all NATNOs were larger than 1.80 g/cm3, which met the requirement of high-energetic materials for crystal density. Some NATNOs (9748 m/s for NATNO, 9841 m/s for NATNO-1, 9818 m/s for NATNO-2, 9906 m/s for NATNO-3, and 9592 m/s for NATNO-4) were potential high detonation velocity energy materials. These study results not only indicate that the NATNOs have relatively stable properties and excellent detonation properties but also prove that the strategy of nitro amino position isomerization coupled with N-oxide is an effective means to develop new energetic materials.

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Diazoamination: A simple way to enhance detonation performance of aminoaromatic and aminoheterocyclic energetic materials

Cited by 13 publications

References 43 publications

Study on the Crystal Structure and Properties of a New Crystal Form: ζ-HMX

Study on the Crystal Structure and Properties of a New Crystal Form: ζ-HMX

Interaction of Nitrogen-Rich Cations with Azotriazolone Anions through Ion Exchange Results in the Formation of Energetically Stable and Insensitive Compounds

Insensitive High-Energy Density Materials Based on Azazole-Rich Rings: 1,2,4-Triazole N-Oxide Derivatives Containing Isomerized Nitro and Amino Groups

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