Relationships for the Impact Sensitivities of Energetic C-Nitro Compounds Based on Bond Dissociation Energy

2010 ◽  
Vol 114 (6) ◽  
pp. 2198-2202 ◽  
Author(s):  
Jinshan Li
Keyword(s):  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Nitro Compounds ◽  
Bond Dissociation ◽  
The Impact ◽  
Impact Sensitivities

scholarly journals Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics

2020 ◽  
Vol 26 (4) ◽  
Author(s):  
Tomas L. Jensen ◽  
John F. Moxnes ◽  
Erik Unneberg ◽  
Dennis Christensen
Keyword(s):  
Bayesian Analysis ◽  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Energetic Materials ◽  
Impact Sensitivity ◽  
Model Complexity ◽  
Coefficient Of Determination ◽  
Nitrate Esters ◽  
Bond Dissociation ◽  
The Impact

Abstract In order to predict the impact sensitivity of high explosives, we designed and evaluated several models based on the trigger linkage hypothesis and the Arrhenius equation. To this effect, we calculated the heat of detonation, temperature of detonation, and bond dissociation energy for 70 energetic molecules. The bond dissociation energy divided by the temperature of detonation proved to be a good predictor of the impact sensitivity of nitroaromatics, with a coefficient of determination (R2) of 0.81. A separate Bayesian analysis gave similar results, taking model complexity into account. For nitramines, there was no relationship between the impact sensitivity and the bond dissociation energy. None of the models studied gave good predictions for the impact sensitivity of liquid nitrate esters. For solid nitrate esters, the bond dissociation energy divided by the temperature of detonation showed promising results (R2 = 0.85), but since this regression was based on only a few data points, it was discredited when model complexity was accounted for by our Bayesian analysis. Since the temperature of detonation correlated with the impact sensitivity for nitroaromatics, nitramines, and nitrate esters, we consider it to be one of the leading predictive factors of impact sensitivity for energetic materials.

scholarly journals A simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosives

2019 ◽  
Vol 84 (1) ◽  
pp. 27-40
Author(s):  
Zheng Mei ◽  
Fengqi Zhao ◽  
Siyu Xu ◽  
Xuehai Ju
Keyword(s):  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Charge Separation ◽  
Density Functional ◽  
Impact Sensitivity ◽  
Basis Set ◽  
Average Charge ◽  
Simple Relationship ◽  
Bond Dissociation ◽  
The Impact

The bond dissociation energy (BDE) of the weakest bonds in 33 explosives were calculated and analyzed using the B3LYP method with the 6-311++G** basis set. A comparison between BDE and the impact sensitivity H50 showed that cleavage of the weakest bond plays an important role in the initiation of detonation. Using the generalized gradient approximation (GGA) with the Perdew?Burke?Ernzerhof (PBE) method and dispersion-corrected density functional theory (DFT-D), the simulation of compressed TNT (2-methyl-1,3,5- -trinitrobenzene) and royal demolition explosive (RDX, hexahydro- -1,3,5-trinitro-1,3,5-triazine) crystals showed that an imbalance of the electrostatic surface potential (ESP) leads to molecular deformation and instability of the explosive under impact pressures. The average charge separation (?) of the molecules was calculated and used to demonstrate the ESP balances. Based on the BDE, ? and the experimental H50 values, simple quantitative structure? sensitivity correlations were established for the nitro heterocycles, nitramines, picryl heterocycles and nitro aromatics, respectively. The fitting relationship is simple yet statistically significant with only two variables. The correlation coefficients, R2, are larger than 0.8 with F>F**(0.05) (95 % confidence intervals).

The C—Br bond dissociation energy in halogenated bromomethanes

1951 ◽  
Vol 209 (1096) ◽  
pp. 110-131 ◽  
Keyword(s):  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Methyl Bromide ◽  
Frequency Factor ◽  
Unimolecular Dissociation ◽  
Bond Dissociation Energies ◽  
Kcal Mole ◽  
Fast Reaction ◽  
Bond Dissociation ◽  
Dissociation Energies

The pyrolyses of methyl bromide and of the halogenated bromomethanes, CH 2 CI. Br, CH 2 Br 2 , CHCl 2 .Br, CHBr 3 , CF 3 Br, CCI 3 . Br and CBr 4 , have been investigated by the ‘toluene-carrier' technique. It has been shown that all these decompositions were initiated by the unimolecular process R Br → R + Br. (1) Since all these decompositions were carried out in the presence of an excess of toluene, the bromine atoms produced in process (1) were readily removed by the fast reaction C 6 H 5 .CH 3 + Br → C 6 H 5 . CH 2 • + HBr. Hence, the rate of the unimolecular process (1) has been measured by the rate of formation of HBr. The C—Br bond dissociation energies were assumed to be equal to the activation energies of the relevant unimolecular dissociation processes. These were calculated by using the expression k ═ 2 x 10 13 exp (- D/RT ). The reason for choosing this particular value of 2 x 10 13 sec. -1 for the frequency factor of these reactions is discussed. The values obtained for the C—Br bond dissociation energies in the investigated bromomethanes are: D (C—Br) D (C—Br) compound (kcal./mole) compound (kcal./mole) CH 3 Br (67.5) CHBr 3 55.5 CH 2 CIBr 61.0 CF 3 Br 64.5 CH 2 Br 2 62.5 CCI 3 Br 49.0 CHCl 2 Br 53.5 CBr 4 49.0 The possible factors responsible for the variation of the C—Br bond dissociation energy in these compounds have been pointed out.

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