شبیه‌سازی تجزیه RDX از طریق برهم کنش با موج شوک با استفاده از دینامیک مولکولی

Cylotrimethylenetrinitramine (RDX), with the chemical formula C3H6N6O6, is an energetic organic molecule used widely in commodities of explosives. Its partial stimulation results in decomposition reaction at very high rate. Molecular dynamic technique and LAMMPS code with ReaxFF-lg were employed to simulate initiation of RDX. Potential energy variations of the system were calculated for five different temperatures up to 3 nanoseconds. The products of decomposed system respect to time were calculated at each stage of stimulation for different values of temperature and thermal initiation stimulation energy in NVE and NVT ensembles. The activation energy of decomposition was calculated 24.13 Kcalmol-1 through Arrhenius equation. The minimum needed temperature to produce hydrogen molecules was about 2500 K and production times for several conditions were calculated. Maximum values of nitrogen and hydrogen production were at 3000 K. The time required to complete the decomposition reaction was 2000 picosecond at 2500 K.