Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials

Zhang, Hong; Cheung, Frankie; Zhao, Feng; Cheng, Xinlu

doi:10.1002/qua.21990

Cited by 59 publications

(47 citation statements)

References 51 publications

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“…However, when the first principle density functional theory method SIESTA was used by Zhang et al [28] to compute the band gap of several polynitroaromatic explosives, such as 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), 2,4,6-trinitro-1,3-benzenediamine (DATB), trinitrotoluene (TNT), and picric acid, the bond dissociation energy (BDE) alone cannot predict accurately the relative sensitivity to impact for these compounds. In these systems, the weakest bond was the one between an ANO 2 group and the aromatic ring.…”

Section: Bond Dissociation Energy Methodsmentioning

confidence: 99%

“…[30][31][32][33][34] A quantitative structure-property relationship (QSPR) study was used by Wang et al [35] for prediction of impact sensitivity of nitramine, and a set of 35 molecular descriptors were calculated to represent its molecular structure. It was found that tunneling occurred from the ground state to excited states during the explosion of benzenoid molecules initiated by impact.…”

Section: Molecular Properties and Micromechanics Methodsmentioning

confidence: 99%

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Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review

Yan

Zeman

2012

Int J of Quantum Chemistry

114

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Over the past 20 years, a number of scientists have conducted numerous fundamental investigations based on quantum chemistry theory into various mechanistic processes that seems to contribute to the sensitivity of energetic materials. A large number of theoretical methods that have been used to predict their mechanical and spark sensitivity are summarized in this article, in which the advantages and disadvantages of these methods, together with their scope of use are clarified. In addition, the theoretical models for thermal stability of explosives are briefly introduced as a supplement. It has been concluded that the current ability to predict sensitivity is merely based on a series of empirical rules, such as simple oxygen balance, molecular properties, and the ratios of C and H to oxygen for different classes of explosive compounds. These are valid only for organic classes of explosives, though some special models have been proposed for inorganic explosives, such as azides. An exact standard for sensitivity should be established experimentally by some new techniques for both energetic compounds and their mixtures. © 2013 Wiley Periodicals, Inc.

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Section: Bond Dissociation Energy Methodsmentioning

confidence: 99%

Section: Molecular Properties and Micromechanics Methodsmentioning

confidence: 99%

Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review

Yan

Zeman

2012

Int J of Quantum Chemistry

114

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“…Zhang et al [31] explained well the trend of the impact sensitivity combining the band gap computed from the crystal with the BDE of NO 2 computed from the isolated molecule.…”

Section: Impact Sensitivity Of the Bchmxmentioning

confidence: 97%

A first‐principles investigation of the hydrogen bond interaction and the sensitive characters in cis‐1,3,4,6‐tetranitrooctahydroimidazo‐[4,5‐d]imidazole

Fang

Cheng

2011

Int J of Quantum Chemistry

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A theoretical study of structural and electronic properties of cis-1,3,4,6-tetranitrooctahydroimidazo- [4,5-d]imidazole (BCHMX) crystal is performed using density functional theory. The band structure, the total density of states, the atomic orbit projected density of states (PDOS) of C, N, O, and H, and Mulliken population analysis are discussed. The study by analyzing the PDOS shows that the structure of BCHMX crystal possesses CAHÁÁÁO intra-and intermolecular hydrogen bonding. There are hydrogen bonds between H 3 -1s and O 5 -2p orbits, H 2 -1s and O 6 -2p orbits of intramolecules and between H 2 -1s and O 1 -2p orbits of intermolecules. The reasons for the smaller impact sensitivity compared with b-1,3,5,7-tetranitro-1,3,5,7-tetrazocane and 1,3,5-trinitro-1,3,5-triazinane are also explored from the band gap in the crystal and the weakest bond dissociation energy in single molecule.

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“…Zhang and co-workers explained the correlation between bond dissociation energy, band gap and impact sensitivity for nitro-aromatic compounds. 38 Following the study, Zhu et al 39 also made a correlation between band gap and impact sensitivity of energetic materials (metal azides and styphanates, pure and K-doped CuN 3 , polymorphs of HMX, CL-20 and TATB) based on the Principle of Easiest Transition (PET), which states that with a smaller band gap it is easier to transfer the electron from valence band to conduction band. The calculated band gap for K 2 DNABT crystal is found to be 2.87 eV within PBE-GGA, which is 0.45 eV less that of the band gap value 2.42 eV 40 of α-lead azide (LA).…”

Section: Electronic Structure Chemical Bonding and Absorption Spementioning

confidence: 99%

Structural stability, vibrational, and bonding properties of potassium 1, 1′-dinitroamino-5, 5′-bistetrazolate: An emerging green primary explosive

Yedukondalu

Vaitheeswaran

2015

The Journal of Chemical Physics

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Potassium 1,1′-dinitroamino-5,5′-bistetrazolate (K2DNABT) is a nitrogen rich (50.3% by weight, K2C2N12O4) green primary explosive with high performance characteristics, namely, velocity of detonation (D = 8.33 km/s), detonation pressure (P = 31.7 GPa), and fast initiating power to replace existing toxic primaries. In the present work, we report density functional theory (DFT) calculations on structural, equation of state, vibrational spectra, electronic structure, and absorption spectra of K2DNABT. We have discussed the influence of weak dispersive interactions on structural and vibrational properties through the DFT-D2 method. We find anisotropic compressibility behavior (b<a<c) from pressure dependent structural properties. The predicted equilibrium bulk modulus reveals that K2DNABT is softer than toxic lead azide and harder than the most sensitive cyanuric triazide. A complete assignment of all the vibrational modes has been made and compared with the available experimental results. The calculated zone center IR and Raman frequencies show a blue-shift which leads to a hardening of the lattice upon compression. In addition, we have also calculated the electronic structure and absorption spectra using recently developed Tran Blaha-modified Becke Johnson potential. It is found that K2DNABT is a direct band gap insulator with a band gap of 3.87 eV and the top of the valence band is mainly dominated by 2p-states of oxygen and nitrogen atoms. K2DNABT exhibits mixed ionic (between potassium and tetrazolate ions) and covalent character within tetrazolate molecule. The presence of ionic bonding suggests that the investigated compound is relatively stable and insensitive than covalent primaries. From the calculated absorption spectra, the material is found to decompose under ultra-violet light irradiation.

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Band gaps and the possible effect on impact sensitivity for some nitro aromatic explosive materials

Cited by 59 publications

References 51 publications

Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review

Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review

A first‐principles investigation of the hydrogen bond interaction and the sensitive characters in cis‐1,3,4,6‐tetranitrooctahydroimidazo‐[4,5‐d]imidazole

Structural stability, vibrational, and bonding properties of potassium 1, 1′-dinitroamino-5, 5′-bistetrazolate: An emerging green primary explosive

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