Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide

Nitromethane (NM) is widely used in a variety of industrial applications because of its simple molecular structure and its good combustion and detonation properties. We propose to improve the detonation properties of NM by mixing it with the recently synthesized NCNO₂ molecule. We used both ReaxFF reactive molecular dynamics (RMD) and quantum mechanics molecular dynamics (QMMD) to investigate the detonation properties. We find that the 1:1 mixture significantly improved detonation properties including Chapman-Jouguet (CJ) temperature, CJ pressure, and detonation velocity. This is because the number of nitrogen atoms increases the gaseous final products while producing fewer carbon clusters. The detonation properties are also enhanced by the increased initial density leading to higher gas expansion capability. Thus, NCNO₂ is a good additive to NM or a suitable replacement for liquid NM due to its simple molecular structure, huge energy release, and excellent detonation performance under low temperature conditions.