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

TL;DR

This study uses quantum molecular dynamics to explore benzene's behavior under shock compression, revealing its equation of state, chemical reactions, and a nonmetal-metal transition at high pressures, with comparisons to experimental data.

Contribution

First-principles simulations provide detailed insights into benzene's shock response, including chemical decomposition and electronic transitions, advancing understanding of organic materials under extreme conditions.

Findings

Decomposition of benzene at 11 GPa

Nonmetal-metal transition around 50 GPa

Optical properties under shock conditions

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.