Reactive molecular dynamics simulation of energetic materials containing pentazolate ions

Abstract The N5⁻ anion, known as pentazolate, represents a groundbreaking advancement in the field of energetic materials, offering promising applications in rocket propulsion, explosive devices, and pyrotechnics. Comprising five nitrogen atoms arranged in a cyclic structure with a negative charge, has captured significant interest due to its unique configuration and high energy potential. In this article, we provide a comprehensive overview of the N5⁻ anion’s potential as an energetic material, alongside the role of RMD simulations in elucidating its behavior. The ReaxFF forcefield was used to simulate the materials pyrolysis. The total energy behavior of different species containing pentazolate, across a range of temperatures (1500 K to 3000 K) revealed distinct trends and characteristics associated with the thermal dynamics and stability of the molecule under varying thermal conditions. Their mechanisms were elucidated, and the kinetic parameters were calculated, indicating that CNN5, with its low activation energy (39.14 kJ/mol), stands out as the most reactive, while PolyN5, with the highest activation energy (52.88 kJ/mol), is the most stable. Overall, the N5 - anion represents a promising avenue for the development of high-energy materials.