Estimating Heats of Detonation and Detonation Velocities of Aromatic Energetic Compounds

Abstract

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.

A new approach to predict the strength of high energy materials

“…it was found that the ratios of the number of carbon to oxygen (r a/d ) and hydrogen to oxygen (r b/d ) atoms are important factors for correcting the predicted heats of detonation by the H 2 O-CO 2 arbitrary with respect to experimental data [24]. The values of r a/d and r b/d can also affect the equilibrium composition of different decomposition products in Eq.…”

Prediction of the Strength of Energetic Materials Using the Condensed and Gas Phase Heats of Formation

“…For example 1,3,3-trinitroazetidine (TNAZ) and 2,4,6,8,10,4,6,8,10, are two new nitramine explosives, which were discovered in this way. Equation (2) and Equation (3) can be used to predict the strength of these new high energy density materials.…”

“…It was shown that the strength can be predicted on the basis of a/d ratio and Q det according to the H 2 O-CO 2 arbitrary [4]. The predicted Q det using this scheme show overestimated results for aromatic energetic compounds as compared to experimental data [6]. In another work [5], a correlation was introduced for prediction of the strength using the corrected Q det and specific impulse (I SP ).…”

A DFT theoretical study of heats of formation and detonation properties of nitrogen-rich explosives

“…Up to now, many theoretical or empirical methods have been suggested to predict detonation properties [34][35][36][37]. In this work, the Stine method was selected to estimate the detonation velocity D (m/s) [36] and detonation pressure P (GPa) [38] are given by following expressions:…”