A molecular dynamics simulation of the destruction of explosive molecules at high-velocity collisions

Abstract

The infrared spectra and the energies of dissociation of R-NO2 bonds (R≡C, N, and O) were calculated for explosive molecules (trinitrotoluene, hexogen, octogen, pentaerythrityl tetranitrate, triaminotrinitrobenzene, and nitromethane). The time of kinetic energy redistribution over intramolecular vibrational modes for these molecules (the V-V relaxation time) was calculated by the molecular dynamics simulation method. Molecular dynamics simulations were also used to model the collision-induced destruction of hexogen, octogen, and tri-nitrotoluene molecules. The threshold velocities of collisions at which the destruction of molecules took a time shorter than the V-V relaxation time were determined.