Interface bonding methods influencing the thermal behavior of aluminum nanoparticles-RDX system

QX Li and YX Wu and BZ Zhu and YL Sun, MATERIALS TODAY COMMUNICATIONS, 45, 112434 (2025).

DOI: 10.1016/j.mtcomm.2025.112434

1,3,5-trinitro-1,3,5-triazine (RDX) is a high-energy material that is often combined with aluminum nanoparticles (Al NPs) to enhance its thermal release performance. However, the different interface bonding methods of Al NPs and RDX to affect the thermal decomposition (TD) of RDX and the underlying reaction mechanisms is unclear. In this study, molecular dynamics simulations based on the ReaxFF reactive force field were employed to construct two different Al-RDX models, namely the Al@RDX model and the Al+RDX model. The TD behaviors of the two systems were systematically studied through temperature-programmed simulations. Key thermodynamic parameters such as potential energy, temperature, pressure, mean square displacement, and diffusion coefficients were analyzed. The Al@RDX system with the tightly bonded interface shows increased reaction rates and final pressure. In contrast, the Al+RDX system with a loosely bonded interface has more intermediate products from the self-decomposition of RDX, resulting in a larger number of Al clusters (AlCs). The generation patterns of key intermediates such as C3H6N6O5, NO2, HO, and NO, as well as the evolution of final products, further reveal the influence of interface bonding methods on the Al-RDX reaction process. This investigation provides crucial insights into improving the thermal reaction performance of Al-RDX system.

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