Thermal decomposition behaviour of RDX by first-principles molecular dynamics simulation

Thermal decomposition behaviour of cyclotrimethylenetrinitramine crystal (with a density of 1.81 g/cm3 and at a temperature of 3000 K) was simulated using density functional molecular dynamics up to 33 ps. During the entire simulation time, the major products are N2, H2O and CO2; and their populations generally increase with time. In the initial stage of decomposition, we observed formation of NO2 groups carrying about one positive charge, which might play some roles in the further decomposition process. The energy transformation during the thermal decomposition process is also discussed.