Thermodynamic properties of benzene under shock conditions |
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Authors: | Maillet Jean-Bernard Pineau Nicolas |
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Institution: | Département de Physique Théorique et Appliquée, CEA, Centre DAM-Ile de France, Bruyères-le-Chatel 91297 Arpajon Cedex, France. jean-bernard.maillet@cea.fr |
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Abstract: | 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. |
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