Quick estimation of heats of detonation of aromatic energetic compounds from structural parameters

Keshavarz, Mohammad Hossein

doi:10.1016/j.jhazmat.2006.09.078

Cited by 24 publications

(15 citation statements)

References 19 publications

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“…The enthalpy of detonation of TATB is calculated to be 3.267 against an experimental value of 3.062 kJ/g. [45]. The experimental value has been taken from Ref.…”

Section: Solubilitymentioning

confidence: 99%

2,4,6-Triamino-1,3,5-trinitrobenzene (TATB) and TATB-based formulations—A review

Boddu

Viswanath

Ghosh

et al. 2010

Journal of Hazardous Materials

176

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“…The enthalpy of detonation of TATB is calculated to be 3.267 against an experimental value of 3.062 kJ/g. [45]. The experimental value has been taken from Ref.…”

Section: Solubilitymentioning

confidence: 99%

2,4,6-Triamino-1,3,5-trinitrobenzene (TATB) and TATB-based formulations—A review

Boddu

Viswanath

Ghosh

et al. 2010

Journal of Hazardous Materials

176

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“…Already the a/d and b/d ratios as well as the contribution of some structural parameters, have been used for predicting Q det of non-aromatic [22] and aromatic [23] energetic compounds. The strength of high explosives, to a large extent, depends on the volume of gaseous detonation products and Q det.…”

Section: Methodsmentioning

confidence: 99%

“…For example, polar groups can decrease the value of Q det of aromatic energetic compounds, due to increasing the thermodynamic stability of energetic molecule. [23] Similarly some structural parameters in the case of strength could be used for construction of a new model, which can increase or decrease the relevant parameters such as Q det and volume of gases.…”

Section: Methodsmentioning

confidence: 99%

“…Some polar groups, such as -COOH, -OH, and NH 2 , in aromatic energetic molecules decrease the value of Q det . [23] Similarly, the strength of these energetic materials is overestimated on the basis of a/d and b/d. Thus, a lowering parameter, V -, should be included in Equation (1) 282 (0.00) 3-Methyl-1,2,4,5-tetranitrobenzene 398 [32] 381 (0.04) 2,4,6-Trinitrobenzyl nitrate 405 [32] 403 (0.01) 2-Methyl-1,3,5-trinitrobenzene (TNT) 285 [3] 300 (-0.05) 300 [2a] 300 (0.00) 303 [32] 300 (0.01) 310 [28] 300 (0.03) 3-Methyl-2,4,6-trinitrophenol (or 2,4,6-trinitrocresol) 285 [29] 467 (0.03) Dipentaerythritolhexanitrate (DPEHN) 380 [35] 412 (-0.08) 2,4,6,2Ј,4Ј,6Ј-Hexanitrobiphenyl 344 70/30 AN/RDX 450 [31] 447 (0.01) 70/30 AN/PETN 450 [31] 456 (-0.01) 80/20 AN/TNT 430 [31] 436 (-0.01) 92/8 NG/NC (blasting gelatin) 563 [32] 530 (0.06) 70/30 PETN/NG 510 [29] 524 (-0.03) 80/20 PETN/NG 530 [29] 522 (0.02) 30/70 TNT/RDX 421 [32] 421 (0.00) 50/50 TNT/RDX 460 [31] 387 (0.16) 50/50 TNT/PETN (Pentolite) 360 [30] 421 (-0.17) 50/50 TNT/Hexyl (Novit 50/50) 315 [30] 309 (0.02) 60/40 TNT/Hexyl (Novit 60/40) 310 [32] 308 (0.01) a) Values in parentheses are relative errors.…”

Section: (-004) [2-nitro-3-(nitrooxy)-2-[(nitrooxy)methyl] Propyl]-nmentioning

confidence: 99%

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Assessment of the Strength of Energetic Compounds Through the Trauzl Lead Block Expansions Using Their Molecular Structures

Jafari

Kamalvand

Keshavarz

et al. 2015

Zeitschrift anorg allge chemie

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Abstract. The strength of energetic materials can be expressed as the expansion of the cavity of a standard lead block through explosion of the sample. A new method is introduced for prediction of the Trauzl lead block expansions for some of the important classes of pure and mixture of energetic compounds, with the general formula ofThis model needs only the molecular structure of the energetic materials without using the detonation characteristics of different

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“…It was recently shown that predicted values of heats of detonation for aromatic compounds are different from non-aromatic compounds because aromaticity affects the values of heats of detonation [8]. Moreover, predicted heats of detonation assuming the H 2 O À CO 2 arbitrary products show overestimated results for aromatic energetic compounds as compared to experimental data [9]. The purpose of this work is to correct predicted heats of detonation by using the Kamlet and Jacobs method [2].…”

Section: Introductionmentioning

confidence: 98%

Estimating Heats of Detonation and Detonation Velocities of Aromatic Energetic Compounds

Keshavarz

2008

Propellants Explo Pyrotec

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A new method is introduced to predict reliable estimation of heats of detonation of aromatic energetic compounds. At first step, this procedure assumes that the heat of detonation of an explosive compound of composition C a H b N c O d can be approximated as the difference between the heat of formation of all H 2 OÀCO 2 arbitrary (H 2 O, CO 2 , N 2 ) detonation products and that of the explosive, divided by the formula weight of the explosive. Overestimated results based on (H 2 OÀCO 2 arbitrary) can be corrected in the next step. Predicted heats of detonation of pure energetic compounds with the product H 2 O in the liquid state for 31 aromatic energetic compounds have a root mean square (rms) deviation of 2.08 and 0.34 kJ g À1 from experiment for (H 2 OÀCO 2 arbitrary) and new method, respectively. The new method also gives good results as compared to the second sets of decomposition products, which consider H 2 , N 2 , H 2 O, CO, and CO 2 as major gaseous products. It is shown here how the predicted heats of detonation by the new method can be used to obtain reliable estimation of detonation velocity over a wide range of loading densities.

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Quick estimation of heats of detonation of aromatic energetic compounds from structural parameters

Cited by 24 publications

References 19 publications

2,4,6-Triamino-1,3,5-trinitrobenzene (TATB) and TATB-based formulations—A review

2,4,6-Triamino-1,3,5-trinitrobenzene (TATB) and TATB-based formulations—A review

Assessment of the Strength of Energetic Compounds Through the Trauzl Lead Block Expansions Using Their Molecular Structures

Estimating Heats of Detonation and Detonation Velocities of Aromatic Energetic Compounds

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