First-principles equation of state and shock compression predictions of warm dense hydrocarbons
AbstractWe use path integral Monte Carlo and density functional molecular dynamics to construct a coherent set of equations of state (EOS) for a series of hydrocarbon materials with various C:H ratios (2:1, 1:1, 2:3, 1:2, and 1:4) over the range of 0.07–22.4gcm−3 and 6.7×103–1.29×108K. The shock Hugoniot curve derived for each material displays a single compression maximum corresponding to K-shell ionization. For C:H = 1:1, the compression maximum occurs at 4.7-fold of the initial density and we show radiation effects significantly increase the shock compression ratio above 2 Gbar, surpassing relativistic effects. The single-peaked structure of the Hugoniot curves contrasts with previous work on higher-Z plasmas, which exhibit a two-peak structure corresponding to both K- and L-shell ionization. Analysis of the electronic density of states reveals that the change in Hugoniot structure is due to merging of the L-shell eigenstates in carbon, while they remain distinct for higher-Z elements. Finally, we show that the isobaric-isothermal linear mixing rule for carbon and hydrogen EOS is a reasonable approximation with errors better than 1% for stellar-core conditions.