Molecule Design and Theoretical Calculation of Performance of Triazine Ring Type High-energy Gas-producing Derivatives

Taking the new high-energy gas-producing derivatives as targets, fifteen kinds of energetic compounds with triazine ring were designed using triazine ring as basic structural unit, and introducing the nitro, amino and azide groups as energetic ones. The geometrical structure, density, enthalpy of formation, detonation parameters, gas production amount per unit mass and impact sensitivity of triazine ring-containing energetic compounds were calculated by density functional theory. The results show that the density of 15 kinds of compounds is between 1.382-1.786g/cm3, the detonation velocity range is 5.320-8.901km/s, the detonation pressure distribution range is 16.159-35.088GPa, and the gas production amount distribution per unit mass is 647.8- 932.9cm3/g. The contribution of different energetic groups to gas production amount is as follows: -NH2>-N3>-NO2, but -NO2 contributes more to energy than -N3 and -NH2. According to the theoretical calculation results, the potential high-energy gas-producing triazine ring derivative was selected as 2-amino 4,6-dinitro-1,3,5-triazine with the enthalpy of formation of 586.256kJ/mol, the detonation velocity of 8.43km/s and the detonation pressure of 30.958GPa, the gas production amount of 843.01cm3/g, and the characteristic drop height of 27cm. © 2019, Editorial Board of Journal of Explosives & Propellants. All right reserved.