Molecular dynamics analysis of a liquid explosive reaction zone

We present an analysis of the reaction zone of a stationary planar detonation by a equilibrium molecular dynamics method (EMD). We particularly focus on the influence of chemical characteristics such as the reactions reversibility and endothermicity. First, equilibrium and unreacted Hugoniot of the reactive system are calculated by EMD. These results are then used to predict the detonation characteristics such as the thermodynamic properties of ZND spike and the sonic point. We observe in particular the influence of the preliminary endothermic phase on the detonation velocity and its stability. The comparison between these predictions and non equilibrium molecular dynamics calculations validate the EMD method.