There
is an interactive effect between ammonium perchlorate (AP)
and aluminum (Al) powder during the combustion process of composite
solid propellants, but the mechanism of this effect is still lacking.
Using quantum chemical methods, we investigated this mechanism from
a molecular perspective. The interaction process between Al and AP
was analyzed by comparing the chemical bond changes between the atoms
during the reaction process of the Al/AP system and the AP unimolecular
thermal decomposition system. The results show that Al atoms alter
the reaction mechanism of AP thermal decomposition, significantly
decreasing the activation energy of AP decomposition at high temperature
but increasing that at low temperature. Meanwhile, the temperature-dependent
rate constant of each basic reaction was calculated by transition
state theory. The rate constants increase with temperature. Under
high temperature and pressure, Al can increase the high-temperature
decomposition rate of AP by up to 1–3 orders of magnitude.