Improvement of Composite Propellants Energy Using Explosive Materials

Composite propellants are energetic materials have ability to ignite, burn fast and cause several simultaneous exothermic chemical reactions which produce huge amounts of gases under high pressures and temperatures which can spread spontaneously. 1n the present study, the explosive material hexogen (Cyclo tri-methylene tri-nitramine) was used to improve the performance properties of composite propellants, especially the specific impulse. For several formulations of hexogen at different added percentages, the specific impulse was calculated using thermodynamic calculations program of composite propellants. The results given were compared with those formulations not including hexogen. It was seen that; hexogen caused a significant positive effect in the specific impulse. Accordingly, the energy of composite propellant was improved positively in the samples containing hexogen till 40% of the oxidizer ratio. Also, it was noticed that the specific impulse began to decrease gradually for the oxidizers containing more than 40% of hexogen which caused in a decreasing of composite propellant energy. Finally, it was concluded that, the use of some amount of explosive materials like hexogen can improve composite propellants energy successfully.

Computational Studies on the Mechanisms for Deaminative Amide Hydrogenation by Homogeneous Bifunctional Catalysts

The deaminative hydrogenation of amides is one of the most convenient pathways for the synthesis of amines and alcohols. The ideal source of reducing equivalents for this reaction is molecular hydrogen, though, in practice, this approach requires high pressures and temperatures, with many catalysts achieving only small turnover numbers and frequencies. Nonetheless, during the last ten years, this field has made major advances towards larger turnovers under milder conditions thanks to the development of bifunctional catalysts. These systems promote the heterolytic cleavage of hydrogen into proton and hydride by combining a basic ligand with an acidic metal centre. The present review focuses on the computational study of the reaction mechanism underlying bifunctional catalysis. This review is structured around the fundamental steps of this mechanism, namely the C=O and C–N hydrogenation of the amide, the C–N protonolysis of the hemiaminal, the C=O hydrogenation of the aldehyde, and the competition between hydrogen activation and catalyst deactivation. In line with the complexity of the mechanism, we also provide a perspective on the use of microkinetic models. Both Noyori- and Milstein-type catalysts are discussed and compared.