Prediction of Sensitivity of Energetic Compounds with a New Computer Code

Abstract

Simple and reliable approaches have been recently introduced to predict impact, electrostatic and shock sensitivities of energetic compounds [1][2][3][4][5][11][12][13][14][15][16][17][18][19][20][21]. Impact SensitivityThe impact sensitivity test involves subjecting a sample to the impact of the standard mass falling from different Abstract: Impact, electrostatic, and shock sensitivities of energetic compounds are three important parameters for the assessment of hazardous energetic materials. A novel easy to handle and user-friendly computer code, written in Visual Basic, is introduced to predict these parameters, by solely using the molecular structure of an energetic molecule. It is able to predict impact sensitivity for different types of energetic compounds including nitropyridines, nitroimidazoles, nitropyrazoles, nitrofurazanes, nitrotriazoles, nitropyrimidines, polynitro arenes, benzofuroxans, polynitro arenes with a-CH, nitramines, nitroaliphatics, nitroaliphatic containing other functional groups, and nitrate energetic compounds. It can also provide reliable results for electrostatic and shock sensitivities of some classes of high explosives including nitroaromatic and nitramine compounds. The prediction of this code give good values for some newly reported energetic compounds, where experimental data are available.

New Correlation between Electric Spark and Impact Sensitivities of Nitramine Energetic Compounds for Assessment of Their Safety

“…Due to existence of a large number of experimental data of impact sensitivity for nitramines, different approaches have been developed to predict their impact sensitivity, e.g. by structural moieties . The following correlation provides a simple method for prediction of impact sensitivity of nitramines as Equation (1):[9a] where E IS and Mw (in g · mol –1 ) are impact sensitivity based on drop‐weight impact sensitivity and molecular weight of a desired nitramine compound, respectively; a, b, c , and d are the number of carbon, hydrogen, nitrogen, and oxygen atoms, respectively; the value of F – is 0.5 for all kind of nitramines except those nitramines containing the group =C–N–NO 2 , for which F + = 0.7.…”

A Novel Method for Prediction of Impact Sensitivity of Quaternary Ammonium-based Eenergetic Ionic Liquids

“…The elemental compositions of different classes of energetic compounds are important parameters for assessment of their impact sensitivities [5][6][7][8][9][10][17][18][19][20]. For ionic liquids, it has been found that the elemental composition and the contributions of some cations or anions are important for the assessment of some properties such as density [21,22].…”

“…This parameter is measured by the height from which there is a 50% probability of causing an explosion. Even though there are the uncertainties associated with the impact sensitivity test, different methods have been developed for the prediction of the impact sensitivity of different classes of neutral energetic compounds, and these have been reviewed elsewhere [1,[5][6][7][8][9][10][11]. Since the impact sensitivity of an energetic material depends on the particle size distribution, morphology and the basic molecular structure, the results are often not reproducible [12][13][14].…”

Reparameterization of 12-6 Lennard-Jones potentials based on quantum mechanism results for novel tetrahedral N4 (Td) explosives

“…Using the group additivity approach, Traver fitted the group volumes of NO 2 , OH, CH 3 , NH 3 , CO 2 H, and ONO 2 to solve the molecular volumes based on 25 explosives and 163 similar compounds containing those groups [19]. Keshavarz et al used the similar method to fit more general group volumes for estimation of the density of nitroaromatic explosives on the basis of larger nitroaromatic energetic compounds database [20][21][22]. However, the method is not suitable to N 4 (T d ) since it is lack of functional groups.…”