Mechanistic study of the influence of aluminum nanoparticles on the pressure sensitivity of 1,3,5-trinitro1,3,5-triazinane (RDX) thermal decomposition

Abstract

The incorporation of Al nanoparticles (Al NPs) into 1,3,5-trinitro1,3,5-triazinane (RDX) can catalyze its thermal decomposition and reduce the pressure exponent (n) of solid propellants. However, the underlying reaction mechanism at a deeper level remains unclear. In this study, the reaction processes of Al NPs catalyzing the thermal decomposition of RDX under different initial pressures were investigated by utilizing the ReaxFF molecular dynamics (ReaxFF-MD) simulations combined with DFT calculations, and the influence mechanism of Al NPs on the pressure sensitivity of RDX thermal decomposition was revealed from various perspectives. In the initial stage of the reaction, unlike the nitro group dissociation observed in pure RDX, the incorporation of Al NPs alters the initial decomposition pathway of RDX, making it more easily adsorbed on the surface of Al and enhancing the early-stage decomposition rate. Furthermore, Al NPs exhibit higher catalytic activity in low-pressure systems. In the later stage, because of the massive adsorption of free radicals generated from RDX decomposition on the surface of Al NPs, the decomposition rate of RDX decreases significantly, especially in high-pressure systems. Consequently, Al NPs synergistically reduce the pressure sensitivity of the RDX thermal decomposition from two different perspectives. Compared to traditional experimental research or single RDX simulation studies, this work further explores the interaction between Al and RDX from a microscopic perspective, addressing the gap in the field of the influence mechanisms of Al NPs on the pressure sensitivity of RDX thermal decomposition. It also establishes a theoretical foundation for the practical application of Al@RDX fuels.