Theoretical Studies on the Structure and Detonation Properties of a Furazanbased Energetic Macrocycle Compound

Based on the full optimized molecular geometric structure at 6-311＋＋G＊＊ level,the density（ρ）,detonation velocity（D）,and detonation pressure（P） for a new furazan-based energetic macrocycle compound,hexakis[1,2,5]oxadi-azole[3,4-c：3＇,4＇-e;3＇＇,4＇＇-g：3＇＇＇,4＇＇＇-k：3＇＇＇＇,4＇＇＇＇-m：3＇＇＇＇＇,4＇＇＇＇＇-o][1,2,9,10]-tetraazacyclohexadecine,were investigated to verify its capacity as high energy density material（HEDM）. The infrared spectrum was also predicted. The heat of formation（HOF） was calculated using designed isodesmic reaction. The calculation on the bond dissociation energies（BDEs） was done and the pyrolysis mechanism of the compound was studied. The result shows that the N3–O1 bond in the ring may be the weakest one and the ring cleavage is possible to happen in thermal decomposition. The condensed phase HOF and the crystal density were also calculated for the title compound. The detonation data show that it can be considered as a potential HEDM. These results would provide basic information for the molecular design of novel high energy materials.

Revisiting the theoretical prediction of the explosive performance found by the Trauzl test

The Trauzl lead block test allows the determination of the approximate performance of explosives in blasting applications by measuring the volume increase(expansion)that is produced by the detonation of an explosive charge in the cavity of a lead block.In this paper,we reconsider the possibility of interpreting the Trauzl test results in terms of detonation parameters or quantities.The detonation parameters used in the analysis are calculated using the thermochemical code EXPLO5,while the hydrocode AUTODYN is used to simulate the effect of explosive charge density and reaction rate on the results of the Trauzl test.The increase in the volume of the lead block cavity was found to correlate best with the product of the detonation heat and the root of the volume of detonation products.Hydrocode simulation showed that the density of explosive charge and the rate of explosive decomposition affect the dynamics of the interaction of the detonation product and the lead block,and consequently the lead block cavity volume increase.

Energy and blast performance of beryllium in a model thermobaric composition in comparison with aluminum and magnesium

A direct comparison is made between the effectiveness of Al,Mg,and Be powders as additional fuels in model thermobaric compositions containing 20%fuel,20%ammonium perchlorate,and 60%RDX(1,3,5-Trinitro-1,3,5-triazacyclohexane)passivated with wax.Experimentally determined calorimetric measurements of the heat of detonation,along with the overpressure histories in an explosion chamber filled with nitrogen,were used to determine the quasi-static pressure(QSP)under anaerobic conditions.Overpressure measurements were also performed in a semi-closed bunker,and all blast wave parameters generated after the detonation of 500 g charges of the tested explosives were determined.Detonation calorimetry results,QSP values,and blast wave parameters(pressure amplitude,specific and total impulses)clearly indicate that Be is much more effective as an additional fuel than either Al or Mg in both anaerobic post-detonation reactions as well as the subsequent aerobic combustion.The heat of detonation of the RDXwax/AP/Be explosive mixture is over 40%and 50%higher than that of the mixture containing aluminum and magnesium instead of beryllium,respectively.Moreover,the TNT equivalent of the Be-containing composition due to the overpressure in the nitrogen-filled explosion chamber is 1.66,while the equivalent calculated using an air shock wave-specific impulse at a distance of 2.5 m is equal to 1.69.The high values of these parameters confirm the high reactivity of beryllium in both the anaerobic and aerobic stages of the thermobaric explosion.