Journal of Energetic Materials

 The energetic materials have different military and civilian usages and development of new materials with higher efficiency is of interest. Because of hazards related to the synthesis of the energetic materials and to reduce laboratory related expenses, nowadays, using computational methods to evaluate the properties of the energetic compounds such as heat of formation, density, pressure and velocity of detonation is of interest. The efficiency of computational methods was confirmed by comparison of the theoretical and experimental results, in different studies. In the present study, the nitro derivatives of adamantane were studied computationally and their heat of formation, density, pressure and velocity of detonation were computed. The results showed that an increase in the velocity of detonation with the increase of the number of the nitro functional groups is observable. From other point of view, it was found that there is relation between the numbers of the nitro functional groups in the structure and the effect of adding new nitro group. When the fewer numbers of nitro groups are present in the structure, new nitro has more effect on the pressure and velocity of detonation, while, presence of the more numbers of nitro groups in the structure, is decreasing the effect of the newly added nitro group. Based on the obtained results, some of the studied structures are showing performance comparable with the RDX and HMX, while some other ones are showing much better performance.