6-Amino-1,2,4-triazolo[4,3-b][1,2,4,5]tetrazine (ATTz)is an explosive material, that has been synthesized from the reaction of 3,6-diaminotetrazine , with nitrous acid and then sodium azide. In the simplest terms, an explosive is defined as a substance, which on initiation by friction, impact, shock, spark, flame, heating, or any simple application of an energy pulse, undergoes a rapid chemical reaction evolving a large amount of heat and so exerting a high pressure on its surroundings. The vast majority of explosives release gaseous products on explosion. In this study the reaction of 6-Amino-1,2,4-triazolo[4,3-b][1,2,4,5]tetrazine (ATTz) with boron nitride Nano- cages in different conditions of temperature, by density functional theory methods was investigated. For this purpose, the material on both sides of reaction was geometrically optimized, and then the calculation of the thermodynamic parameters was performed on all of them. The values of ΔH, ΔG, ΔS for this reaction at different temperatures were obtained, and finally, the best temperature for the synthesis of explosives nano derivatives, according to the results of thermodynamic parameters were evaluated. تفاصيل المقالة

The substitution reaction of pure, silicon doped and germanium doped fullerenes and tetryl were evaluated computationally at two configurations, in this study. For this purpose, all of the studied structures were optimized geometrically and then IR and NBO calculations were performed on them in the temperature range of 300-400 K at 10˚ intervals. The obtained negative values of Gibbs free energy variations(ΔGf), formation enthalpy alterations (ΔHf) and great values of thermodynamic equilibrium constant (Kth) prove that the reaction of the doped and also undoped fullerenes with tetryl is exothermic, spontaneous, one-sided and experimentally feasible. The impact of temperature on the thermodynamic parameters of the reaction was also inspected and the results indicate that 298.15 K is the optimum temperature for the synthesis of all of the derived products from the interaction of tetryl and the studied nanostructures. The calculated specific heat capacity values (Cv) show that the sensitivity of tetryl to the shock and heat has decreased significantly after its junction to fullerene nanostructures. Moreover, the increasing of N-O bond lengths after the fullerene substitution shows that the explosive power of tetryl has defused after its binding to the surface of fullerene. The obtained density values demonstrate that germanium doped C20 has the best impression on the improvement of the blasting power of tetryl in comparison to ordinary and silicon doped fullerene. تفاصيل المقالة

In this study Bis(1,4-dinitro toprop-2-yl) Nitramine, BNA, was attached to boron nitride nano- cages (B12N12). , thermodynamic parameters of BNA with B12N12 have been computed using one of the methods of density functional theory (B3LYP) In the temperature variety 300 to 400 K each 10 degree one times, were calculated. So these materials were geometrically optimized. After that thermodynamic parameters were calculated. Enthalpy values (ΔH), Specific heat capacity (Cv) and Gibbs free energy (ΔG) were computed for these reactions. Finally, the effect of nano structures on explosion properties and other chemical attributes of BNA were evaluated. تفاصيل المقالة