Simple Pathway to Predict the Power of High Energy Materials

Abstract

A new method has been introduced to predict the power of important classes of energetic compounds including nitroaromatics, acyclic and cyclic nitramines, nitrate esters and nitroaliphatics. In this method, the predicted specific impulse and the corrected heat of detonation on the basis of H2O‐CO2 arbitrary decomposition, have been used to calculate the power of an explosive with the molecular formula CaHbNcOd as determined by the Trauzl test. The predicted results show good agreement with respect to the measured values for both pure and mixture of explosives. The calculated volume expansions of pure energetic compounds have a root mean square (rms) deviation of 33 cm3 from 73 measured values (corresponding to 58 molecules). For 9 explosive mixtures, the predicted volume expansions have an rms deviation of 39 cm3 from the experimental results.

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

“…Optimized correlations can be given as: (2) and Equation (3) is equal to 0.94 and 0.92, which is relatively good as compared to previous studies [4,5]. Predicted values of DV Trauzl , given in Table 1 for 70 energetic compounds containing complex molecular structures, are in good agreement with the experimental data.…”

“…Visual comparison of the predictions with experimental values is provided in Figure 1 for Equation (2) and in Figure 2 for Equation (3). Comparison of previous works [4,5] with experimental data is also given in Table S1 (Supporting Information).…”

“…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 ). Afanasenkov [1] introduced another relationship to estimate volume expansion in the Trauzl lead block on the basis of Q det and volume of explosion products.…”

“…The purpose of this work is to extend previous studies [4,5] to introduce two more reliable correlations for prediction of the strength of various explosives, such as nitroaromatics, acyclic and cyclic nitramines, nitrate esters, nitroaliphatics, and peroxides on the basis of the elemental composition and heat of formation (HOF). For C a H b N c O d energetic compounds, it will be shown that only elemental composition along with condensed or gas phase heats of formation can be used to derive novel correlations.…”

“…Suitable combination of elemental composition, such as a/d and b/d ratios, as well as the contribution of some structural parameters can be used to predict Q det [3]. Some efforts [4,5] were done to predict the strength of energetic materials using the Q det and suitable combination of elemental composition. 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].…”