Atomistic insight into enhanced thermal decomposition of energetic material on graphene oxide

Graphene oxide (GO)-based nanocomposites are promising additives for practical applications of cyclotrimethylenetrinitramine (RDX). GO is not only an excellent support nanoparticles, but also has independent catalytic activities, which have been well understood. In this study, the reactive molecular dynamics simulation method employed to investigate kinetics and fundamental mechanisms thermal decomposition RDX on GO. The reaction found be enhanced in presence effect better at low than high temperatures. Additionally, addition lowers activation energy by 11.35% compared with pure RDX. study shows that capabilities primarily originate from its functional groups promote both initiation intermediate reactions. Furthermore, H exchange process between RDX/RDX intermediates plays important role reaction. further oxidized more during reaction, involved activities. Finally, barrier group-participated reactions lower their corresponding unimolecular leading proposed present research should applicable other energetic materials same class a similar structure as