Molecular Dynamics Simulations of Fe-Ni-Al Metal Nanoparticles for High-Energy Solid Fuel Applications

Fe-Ni-Al metal nanoparticles have recently emerged as promising candidates for high-energy solid fuel alternatives. These nanoparticles exhibit unique thermodynamic and mechanical properties, making them suitable for advanced combustion applications. We employed Molecular Dynamics (MD) simulations to analyze these nanoparticles and their alloys, focusing on energy release, oxidation rates, and other combustion-critical properties. Our findings reveal that aluminum (Al)-containing particles exhibit superior performance, with Fe-Al alloys in a 1:1 ratio also showing promising results. Both configurations release a higher amount of energy at temperatures up to 1000 K under optimal conditions. This research was conducted by a student trained through our NSF HSI STEM project, which aims to enhance STEM education at Hispanic-Serving Institutions. The project not only contributes to the field of combustion processes but also promotes undergraduate research in computational physics.