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

摘要

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.