Nitrogen oxides as a chemistry trap in detonating oxygen-rich materials.

摘要: Despite decades of research, the chemical processes and states matter that govern behavior energetic materials under detonation conditions are not well understood, including molecular-level determine decomposition kinetics energy release. Oxygen content is often employed as a simple intuitive guide to development practical use explosives, but its effect on chemistry remains little studied, especially for case oxygen overabundance. To this end, we have conducted quantum molecular dynamics (QMD) simulations zero balance oxygen-rich mixtures hydrogen peroxide nitromethane detonation-like near-equilibrium time scales. We find excellent agreement between our extrapolated equilibrium properties those from thermochemical models mixture. In contrast, mixture, observe formation nitrogen oxide intermediates, particularly nitrate ions (NO3), effectively act an oxygen/nitrogen "trap" by precluding products N2 CO2. Our results could implications design modeling energetics in common military industrial use.