Cylotrimethylenetrinitramine (RDX), with the chemical formula C3H6N6O6,
is an energetic organic molecule used widely in military and industrial commodities of
explosives. By stimulating RDX through exerting temperature or mechanical conditions
such as impact or friction, decomposition reaction occurs at a very high rate. Molecular
dynamics techniques and LAMMPS code with Reactive Force Field (ReaxFF) potential
were employed to simulate initiation of RDX. Potential energy variations of the system
were calculated over time for five different temperatures up to 100 ps. The products of
decomposed system with respect to time were calculated at each stage of stimulation for
different values of temperature and thermal initiation stimulation energy in NVT and
NVE ensembles. The activation energy of decomposition was calculated 20.230
kcal.mol-1 through Arrhenius equation. The minimum required temperature to produce
H2 with temperature decomposition was about 2500 K and production times for several
conditions were calculated. The amount of nitrogen and hydrogen production were
increased with raising temperature and reached the maximum value at 3000 K. The
minimum impetus energy required to form the light species H2 is 66 kcal.mol-1.` تفاصيل المقالة