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2 Central European Journal of Energetic Materials

2 2013

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Theoretical Studies of High-nitrogen-containing Energetic Compounds Based on the s-Tetrazine Unit

Man T. T., Wang K., Zhang J.G., Niu X. Q., Zhang T. L.

Central European Journal of Energetic Materials

2013

Vol. 10, no. 2

171-189

In order to develop new high-energy-density materials (HEDMs), we have investigated 12 substituted s-tetrazine (TZ) compounds, where s-tetrazine was substituted by amino, amido and related groups. Density functional theory (DFT) was used to predict the optimized geometries, electronic structures, total energy, heats of formation (HOFs) and densities. In addition the detonation properties were evaluated by using the VLW equation of state (EOS). The standard enthalpy of formation, the Gibbs free energy, entropy and equilibrium constants were used to estimate the success of the synthetic substitution reactions, which provided theoretical support for practical work. The bond dissociation energy (BDE) of bond C-R was calculated at each stage of the substitution reaction. The calculated results showed that substitution of amino, amido and their derivatives in the TZ ring enhances the HOF values and is favorable for increasing the thermal stability. The calculated detonation properties indicated that incorporating the above groups into the TZ ring is benefcial for improving the explosive performance. Considering the detonation properties and thermal stability, the 12 derivatives may be regarded as promising candidates as high-energy-density materials (HEDMs).

Preparation, Structure and Kinetic Analysis of the Thermal Behavior of Some Energetic Salts of 3-Hydrazino-4-amino-1,2,4-triazole

Wu J. T., Zhang J. G., Sun M., Yin X., Zhang T. L.

Central European Journal of Energetic Materials

2013

Vol. 10, no. 4

481--493

As a key research objective for low melting explosives and propellants, energetic salts have received worldwide attention. 3-Hydrazino-4-amino-1,2,4triazole (HATr) is an important high-nitrogen compound (73.65% N) with good stability. This paper focuses on the energetic salts which were formed between HATr and picric acid (PA) or 2,4,6-trinitroresorcinol (TNR). Single crystals of HATr·PA and HATr·TNR·H2O were grown and their crystal structures determined at low temperature. They both belong to the monoclinic system, P21/n space group. The thermal characteristics of the two target salts were investigated using DSC and TG-DTG. In addition, the non-isothermal decomposition kinetics, heats of combustion and sensitivity have also been investigated. The detonation pressures (P) and detonation velocities (D) of the salts have been calculated using the K-J equations. The results indicated that both salts have certain potential applications as gunpowder and propellant materials.