Molecular-dynamic study of detonation in a diatomic molecular crystal

The molecular-dynamics method was used to examine the effect of cross-sectional sample size on detonation processes in molecular crystals. It was shown that, in the molecular crystal model considered, an increase in cross-sectional size has no noticeable effect on the propagation velocity of detonation waves, on the delay time of the chemical reaction, and on the energy macrocharacteristics of the disturbed region. Also, the results of the present molecular-dynamic modeling were compared with the predictions of the continuum theory of detonation. Good agreement between the detonation velocities and between the values of thermodynamic parameters at the Chapman–Jouguet point was obtained.