Investigation of correlation between impact sensitivities and bond dissociation energies in some triazole energetic compounds

Zhao, Jun; Xu, Dahai; Cheng, Xinlu

doi:10.1007/s11224-010-9668-9

Cited by 21 publications

(5 citation statements)

References 44 publications

(49 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The IS parameters of the energetic molecule are being used to predict the stability of the molecule [41][42][43]. The IS of a material estimated from the h 50 method is a given weight falling upon the material gives a 50% probability of initiating an explosion.…”

Section: Impact Sensitivitymentioning

confidence: 99%

See 1 more Smart Citation

A theoretical charge density study on nitrogen-rich 4,4′,5,5′-tetranitro-2,2′-bi-1H-imidazole (TNBI) energetic molecule

et al. 2011

View full text Add to dashboard Cite

The bond topological and electrostatic properties of nitrogen-rich 4,4 0 ,5,5 0 -tetranitro-2,2 0 -bi-1H-imidazole (TNBI) energetic molecule have been calculated from the DFT method with the basis set 6-311G** and the AIM theory. The optimized geometry of this molecule is almost matched with the experimental geometric parameters. The electron density at the bond critical point and the Laplacian of electron density of C-NO 2 bonds are not equal, one of them is much weaker than the other. Similar trend exists in the C-N bonds of the imidazole ring of the molecule. The ratio of the bond dissociation energy (BDE) of the weakest bond to the molecular total energy exhibits nearly a linear correlation with the impact sensitivity; its h 50 % value is *32.01 cm. The electrostatic potential around both the nitro groups are found unequal; the NO 2 group of weakest C-NO 2 bond exhibits an extended electronegative region.

show abstract

Section: Impact Sensitivitymentioning

confidence: 99%

“…Here, we have examined the relationship between BDE/E and the IS of TNBI. The h 50 % equation [5,6,41,44] for the TNBI is…”

Section: Impact Sensitivitymentioning

confidence: 99%

A theoretical charge density study on nitrogen-rich 4,4′,5,5′-tetranitro-2,2′-bi-1H-imidazole (TNBI) energetic molecule

et al. 2011

View full text Add to dashboard Cite

show abstract

“…On the other hand, more physically grounded procedures have been put forward, based on simple assumptions regarding the determining step in the ignition process. More specifically, it has been assumed that h 50 depends primarily on the transfer of the impact energy to bond stretching vibrational modes − or on the subsequent scission of X–NO 2 bonds. − Although these models yield significant correlations for limited sets of compounds, no general relationship has been reported to date, indicating that alternative factors come into play. Actually, sensitivities depend on the amount of energy released by the material upon decomposition .…”

Section: Introductionmentioning

confidence: 99%

Predicting Impact Sensitivities of Nitro Compounds on the Basis of a Semi-empirical Rate Constant

Mathieu

Alaime

2014

J. Phys. Chem. A

View full text Add to dashboard Cite

A physically motivated model is put forward to estimate impact sensitivity of nitro compounds on the basis of the relationship h(50) ∝ k(pr)(-4) between drop weight impact test data h(50) and rate constant k(pr) for the propagation of the decomposition. An approximate expression involving two adjustable parameters is introduced to estimate k(pr) from molecular structure. As a result, using only a hand-held calculator, ln(h(50)) values are estimated with a good reliability (R(2) ≃ 0.8) compared to previous schemes. These results support the underlying assumption that sensitivity primarily depends on the ability of reacting species to propagate the decomposition before the released energy dissipates away.

show abstract

“…The corresponding rate can be theoretically estimated using standard approximations. , To some extent, H 50 data correlates with values thus calculated or with related theoretical quantities. − However, such correlations rely only on small sets of compounds. The alternative assumption that sensitivities depend primarily on the energy required to trigger the first bond scissions yields similar results. − …”

Section: Introductionmentioning

confidence: 79%

Toward a Physically Based Quantitative Modeling of Impact Sensitivities

Mathieu

2013

J. Phys. Chem. A

View full text Add to dashboard Cite

Among the subsequent steps leading from impact to explosive decomposition in nitro compounds, the ability of early exothermic reactions to trigger the decomposition of neighboring molecules before the released energy has dissipated away is assumed to be critical. The rate of this process is roughly estimated using as inputs the energy content and the dissociation energy of the weakest X-NO2 bonds. While the sensitivity index thus obtained was previously shown to exhibit striking correlations with gap test pressures, its correlation with drop weight impact test data is poorer. Nevertheless, considering four different subsets of molecules depending on the environment of the most labile nitro groups, straightforward regressions against this sensitivity index yield a practical method to estimate impact sensitivity, whose combination of fair performance and generality is provided by no alternative approach, except purely empirical models based on extensive parametrization.

show abstract

Investigation of correlation between impact sensitivities and bond dissociation energies in some triazole energetic compounds

Cited by 21 publications

References 44 publications

A theoretical charge density study on nitrogen-rich 4,4′,5,5′-tetranitro-2,2′-bi-1H-imidazole (TNBI) energetic molecule

A theoretical charge density study on nitrogen-rich 4,4′,5,5′-tetranitro-2,2′-bi-1H-imidazole (TNBI) energetic molecule

Predicting Impact Sensitivities of Nitro Compounds on the Basis of a Semi-empirical Rate Constant

Toward a Physically Based Quantitative Modeling of Impact Sensitivities

Contact Info

Product

Resources

About