Ab Initio Molecular Dynamics Simulations of Molecular Collisions of Nitromethane

Abstract

Ab initio molecular dynamics simulations of bimolecular collisions of nitromethane, and collisions of one nitromethane molecule into a cluster of 12 nitromethane molecules have been performed. For the bimolecular simulations we have examined a variety of collision orientations and collision velocities between 6.5 and 12.0 km/s. The lowest dissociation threshold velocity found was 7.0 km/s for an anti‐parallel collision orientation. For all low velocity collision simulations, only C‐N bond cleavage is observed. The bimolecular collision simulations only show new fragmentation patterns at high collision velocities of 11.0 km/s or higher. The multimolecular collision simulations show a much wider variety of fragmentation patterns, including reactions involving three molecules and initial C‐H bond scission.