The equation of state and nonmetal-metal transition of benzene under shock compression

We employ quantum molecular dynamic simulations to investigate the behavior of benzene under shock conditions. The principal Hugoniot derived from the equation of state is determined. We compare our first principles results with available experimental data and provide predictions of chemical reactions for shocked benzene. The decomposition of benzene is found under the pressure of 11 GPa. The nonmetal-metal transition, which is associated with the rapid C-H bond breaking and the formation of atomic and molecular hydrogen, occurs under the pressure around 50 GPa. Additionally, optical properties are also studied. (C) 2010 American Institute of Physics. [doi:10.1063/1.3380593]