1 Introduction
An important fundamental problem is the study of processes in reacting condensed media and, in particular,
the study of detonation phenomena in solid explosives. Experimental studies of chemical reactions
and the structure of detonation and shock waves (including that at the micro- and mesoscale) face significant
difficulties caused, first, by high intensity of these waves and, second, by the scales of these
phenomena in time (nanoseconds) and space (from 10 to 100
◦
A). At the moment, there is no rigorous
kinetic theory of phenomena in solid explosives in the presence of chemical reactions. In this connection,
the molecular-dynamics method remains the only adequate research tool that allows one to
resolve the fine spatial structure of wave phenomena in such systems and provides the most exhaustive
information about them (a set of generalized coordinates and momenta of all atoms). These data, if
adequately averaged over mesoscale volumes in which local thermodynamic equilibrium is assumed,
should yield continuum-approach parameters. This offers a means for verification of the applicability of
main conservation equations, written either in the most general integral form or in the stationary form for
the entire computation domain (including the undisturbed region of the crystal, the reacting zone, and
the detonation products), to detonating solid explosives [1]. Also of considerable interest is comparison
of molecular-dynamics data with the predictions of the continuum theory of detonation, including veri-
fication of the Chapman-Jouguet condition. It is the detailed examination of this point that the present
work is aimed at