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

Abstract

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 firs-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.

12 pages, 5 figures

References in corpus (2)

• Thermophysical properties of warm dense hydrogen
• Quantum molecular dynamics simulations for the nonmetal-to-metal transition in fluid helium

Cited by in corpus (4)

• Thermophysical properties for shock compressed polystyrene
• Quantum molecular dynamics simulations for the nonmetal-metal transition in shocked methane
• Thermophysical properties of liquid carbon dioxide under shock compressions: Quantum molecular dynamic simulations
• Quantum molecular dynamics simulations of thermophysical properties of fluid ethane