Molecular Dynamics Analysis of an Energetic System under Thermal and Shock Sollicitations

Abstract
We present in this paper molecular dynamics calculations concerning the decomposition of a simple system A₂→2A under thermal and shock sollicitations. For thermal decomposition, numerical results are consistent with the molecular collision theory. Arrhenius parameters are calculated. For shock decomposition, several regimes of propagation are observed depending upon the initial shock intensity. Analysis of chemical decomposition shows that kinetic parameters are strongly different from thermal decomposition.