An Algorithm for Evaluation of Potential Hazards in Research and Development of New Energetic Materials in Terms of their Detonation and Ballistic Profiles

Abstract

In the present paper we report recommendations for safe handling with unknown explosive materials and compositions. These are based on quantum‐chemical evaluations of the detonation and ballistic profiles of newly synthesized explosives and their comparison with the known reference compounds. The proposed methodology is rather simple, fast and does not require special skills. Meanwhile, it allows an effective quenching of the potential risk associated with injuries caused by accidental explosions. Additionally, we have developed two utilities, which significantly simplify the calculation process. The proposed algorithm was found to be more successful in estimation of detonation velocity of several common explosives in comparison with commercially available software EMDB, EXPLO5 and Cheetah 8.0. The reported results will be useful for scientific personnel working in the field of development and testing of explosives.

Magic of Numbers: A Guide for Preliminary Estimation of the Detonation Performance of C–H–N–O Explosives Based on Empirical Formulas

“…Ratio III b /2 > c Recently, we have applied the KJ scheme to predict the D values for seven common explosives (TNT, HNS, RDX, ε-CL-20, TKX-50, NTO, and DAAF) and confirmed its reliability since the predicted values appeared to be closest to the experimental ones . As it follows from eqs , to –, stoichiometry can significantly affect detonation performance.…”

“…Recently, we have applied the KJ scheme to predict the D values for seven common explosives (TNT, HNS, RDX, ε-CL-20, TKX-50, NTO, and DAAF) and confirmed its reliability since the predicted values appeared to be closest to the experimental ones. 24 As it follows from eqs 5a, 5c to 7a−7c, stoichiometry can represents only a small absolute variation. On the other hand, when applying the KJ scheme, a user does not deal with Q but ΔH f ; therefore, the influence of the ΔH f estimation error is of practical interest.…”

Predicting the reactivity of energetic materials: an ab initio multi-phonon approach

“…4 The study of many important physical properties of EMsincluding detonation velocity, enthalpy of formation, heat of explosion, and temperature of detonationis amenable to computational approaches and quantitative predictions. [5][6][7] The ability to predict properties quantitatively allows for powerful strategies to screen for new energetic molecules. 8 Until recently, and despite a thorough understanding of materials chemistry and detonation physics, there remained very little understanding of the EM initiation mechanism.…”

Recoverability of N4x–Anions to Ambient Pressure: A First-Principles Study ofcyclo- andsyn-Tetranitrogen Units

“…For this purpose, we have defined new reactants for the NASA CEA2 program using the temperature dependence of the main thermodynamic functions (Figure S8 in the Supporting Information) obtained with CASTEP. Using previously described procedures, these data were converted into the NASA 9 coefficients as the least-square fit coefficients ( a 1 ... a 9 ) for the polynomials of the following forms These coefficients are presented in the Supporting Information. Thus, the calculated equilibrium compositions of the detonation products are listed in Table .…”