New aspects of initiation reactivities of energetic materials demonstrated on nitramines

Zeman, Svatopluk

doi:10.1016/j.jhazmat.2005.07.086

Cited by 75 publications

(43 citation statements)

References 37 publications

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“…Some other computational data obtained from ionic forms of some nitroamines and their spark sensitivity values were theoretically investigated, which could be used as a supplement to help prove the theory mentioned above. [85,[93][94][95][96] In fact, Eckhoff proposed an appropriate method that could clarify exactly how much spark energy would be used to ignite gaseous explosives. [86] It was found that adequate differentiation of the required maximum permissible currents and/or voltages in intrinsically safe electrical circuits to be used in explosive dust clouds could be achieved by this method.…”

Section: Prediction Of Spark Sensitivitymentioning

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

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113

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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: Prediction Of Spark Sensitivitymentioning

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

Self Cite

113

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“…The application of the theory indicates that there is the relationship between their energy transfer rates and impact sensitivities from drop weight tests. Zeman et al [16][17][18][19] reported that the intensity of intermolecular interactions in solid organic explosives could be correlated with the impact sensitivity. Ye and Koshi [20] have evaluated the energy transfer rates of the three pure HMX polymorphs in terms of the density of vibrational states and the unharmonic vibron-phonon coupling term, which were calculated by using a flexible potential containing both intra-and intermolecular terms.…”

Section: Introductionmentioning

confidence: 99%

First-principles band gap criterion for impact sensitivity of energetic crystals: a review

2010

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In this article, we review some recent studies in predicting impact sensitivity for different classes of energetic crystals based on first-principles band gap. Based on these investigations on metal azides, a first-principles band gap criterion is founded to measure impact sensitivity for a series of energetic crystals. For energetic crystals with similar structure or with similar thermal decomposition mechanism, the smaller the band gap is, the easier the electron transfers from the valence band to the conduction band, and the more they becomes decomposed and exploded. Applications of this criterion on other series of energetic crystals show that the first-principles band gap criterion is applicable to different series of energetic crystals with similar structure or with similar thermal decomposition mechanism. This criterion may be useful for molecular design of high-energy density materials.

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“…Zeman [51,52] have related electric spark sensitivity (E ES ) to the squares of detonation velocity and reciprocal temperature, the Piloyan activation energy and heats of fusion. Skinner et al [53] gave the relationship between the electric spark sensitivity and the reciprocal temperature.…”

Section: Electric Spark Sensitivity Correlationsmentioning

confidence: 99%

A DFT study on the structure‐property relationship of aminonitropyrazole‐2‐oxides

Ravi

Gore

Sikder

et al. 2011

Int J of Quantum Chemistry

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Density functional theory (DFT) calculations at the B3LYP/aug-ccpVDZ level have been carried out to study the geometry and electronic structures, stability, sensitivity and band gap of the possible isomers of aminonitropyrazole-2-oxides. Kamlet-Jacob equations were used to determine the performance properties of model compounds. The performance properties of model compounds P5, P18, P20, P21, P22, and P23 are higher compared with 2, 4,6,8,10,4,6,8,10, and octanitrocubane (ONC). The heat of explosion, density, detonation velocity and detonation pressure are related to the number and positions of NO 2 and NH 2 groups in pyrazole-2-oxide.

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New aspects of initiation reactivities of energetic materials demonstrated on nitramines

Cited by 75 publications

References 37 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

First-principles band gap criterion for impact sensitivity of energetic crystals: a review

A DFT study on the structure‐property relationship of aminonitropyrazole‐2‐oxides

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