Recent developments in applied mathematics and mechanics: theory, experiment and practice. Devoted to the 80th anniversary of academician N.N.Yanenko

Akademgorodok, Novosibirsk, Russia, June 24 - 29, 2001

Abstracts

Novosibirsk participants

Molecular dynamic simulation of the processes in solid-state explosives

Utkin A.V., Golovnev I.F., Fomin V.M.

Institute of Theoretical and Applied Mechanics (Novosibirsk)

The necessity of theoretical studies is conditioned by the complexity of experimental investigation of detonation phenomena, which is primarily caused by the spatial and temporal scales of the processes. In addition, these processes occur at extremely high temperatures and pressures, which creates additional obstacles for their experimental investigation. The classical theory of detonation was successfully used to calculate the macroscopic characteristics of detonation waves. However, these models cannot give a definite answer to the question what happens in the detonation wave near its front (in the strongly nonequilibrium zone), since they are based on the phenomenological approach. All this made it necessary to use the method of molecular dynamics in studying the phenomena in molecular crystals with chemical reactions.

The physical system was chosen to be a hypothetical three-dimensional crystal. To describe interatomic interaction, a potential based on the two-body term of the Stillinger-Weber potential was used. The adiabatic shell into which the crystal was placed was simulated by the repulsive branch of the Lennard-Jones potential. Crystal disturbance was initiated by the action of an external compression force acting on the left side of the crystal during a certain time interval.

By a mesoscale analysis, it was possible to resolve the structure of the detonation-wave front and to find the dependence of the type of the processes in the molecular crystal on the magnitude of the force applied.

Note. Abstracts are published in author's edition

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