Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling

摘要: 2,4,6-Triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) were suggested by Klapotke et al. as candidates for green high energy density materials (HEDM), but a successful synthesis has not yet been reported. In order to predict the properties of these systems, we used quantum mechanics (PBE flavor functional theory) most stable conformations MTO MTO3N their optimum packing into crystal structures. We found that P21 space-group with ρ = 1.92 g cm−3 while P21/c 2.10 cm−3. The heats reaction (ΔHrxn) computed be 1036 kcal kg−1 MTO, 1412 MTO3N, 1653 mixture them. These are comparable those such other useful energetic RDX (ρ 1.80 cm−3, ΔHrxn 1266 kg−1), HMX, PETN, making excellent environmentally friendly HEDMs. addition, predicted stability –NH2, –NO, –NO2 groups in water solution. also show ReaxFF-lg reactive FF leads an accurate description structural crystals it practical carry out large-scale molecular dynamics simulations systems determine sensitivity performance (CJ point calculation velocity) under shear, shock, thermal loads.