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Functionalized graphene sheets (FGS) have proven to be an effective nanoparticle additive for jet fuels. In this study, the reactive force field (ReaxFF) molecular dynamics (MD) simulation is employed to investigate the initiation mechanisms of JP-10 pyrolysis and oxidation with FGS in comparison with normal JP-10 reactions. ReaxFF-nudged elastic band (NEB) calculations are

Aluminum hydride (AlH3) is a promising replacement for aluminum in hybrid and solid propellants, where hydroxyl-terminated polybutadiene (HTPB) is normally used as a binder. In this study, a reactive molecular dynamics simulation method is employed to investigate the fundamental oxidation mechanisms of AlH3/HTPB solid fuel using a core-shell nanoparticle configuration. The overall oxidation is found to proceed in three distinctive stages: (I) preheating, (II) acceleration and (III) oxidation. Furthermore, oxidation mechanisms of AlH3 and HTPB are separately studied to understand their different roles during the overall oxidation process. With respect to the oxidation of the AlH3 nanoparticle, the reaction is delayed compared with the oxidation of pure AlH3, due to the initial coverage of the nanoparticle surface by HTPB molecules. Additionally, decomposition of HTPB/HTPB intermediates is observed to occur on the nanoparticle surface and some of the decomposed products are integrated with the nanoparticle. In the meantime, the AlH3 nanoparticle facilitates the HTPB initiation by dehydroxylation or dehydrogenation. Moreover, the primary decomposition pathway of HTPB/HTPB intermediates is the continuous scission of carbon chain to form a large amount of C4 species, which are finally oxidized at a later stage of the reaction producing

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