Thermodynamic properties of benzene under shock conditions.
We present in this paper a thermodynamic analysis of benzene properties under shock conditions as given by molecular dynamics (MD) simulations. Reactive MD simulations of benzene predict a decomposition threshold corresponding to the flection point on the experimental Hugoniot curve. A polymerlike carbonated structure is observed for pressures above this threshold, but the calculated Hugoniot curve is in disagreement with the experimental one at high pressure. On the contrary, a system consisting of a diamond cluster in hydrogen gas leads to a correct prediction of the pressure on the Hugoniot curves. The central question is then linked to the kinetics of the transition between the polymerlike structure and the diamond cluster.
Département de Physique Théorique et Appliquée, CEA, Centre DAM-Ile de France, Bruyères-le-Châtel 91297 Arpajon Cedex, France. jean-bernard.maillet@cea.fr
Jean-Bernard
JB
Maillet
Nicolas
N
Pineau