Ab-initio molecular dynamics study on chemical decomposition reaction of α-HMX

Abstract

In this work, the ab-initio molecular dynamics simulations were performed to investigate thermal decomposition reaction of α-HMX. It is found that the initiation of reactions main involves unlooping of C-N rings and NO2 groups detachment from C-N rings for α-HMX molecules at 1800 K. More than 20 species were observed with the main products H2O, CO2, NO, C-H, N-H, C-N groups. Using the atomic tracking method, we discussed the main reaction path of thermal decomposition process for α-HMX. This work has an important significant for revealing the reaction mechanism of α-HMX.