First-principles equation of state and shock compression predictions of warm dense hydrocarbons

Zhang, Shuai; Driver, Kevin P.; Soubiran, Francois; Militzer, Burkhard

doi:10.1103/PhysRevE.96.013204

Title: First-principles equation of state and shock compression predictions of warm dense hydrocarbons

Journal Article · Mon Jul 10 00:00:00 EDT 2017 · Physical Review E

DOI:https://doi.org/10.1103/PhysRevE.96.013204· OSTI ID:1418960

Zhang, Shuai ^[1]; Driver, Kevin P. ^[1]; Soubiran, Francois ^[2]; Militzer, Burkhard ^[2]

Univ. of California, Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of California, Berkeley, CA (United States)

We 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. Lastly, 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.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344; SC0010517; SC0016248; NA0001859

OSTI ID:: 1418960

Alternate ID(s):: OSTI ID: 1369103

Report Number(s):: LLNL-JRNL-736348; PLEEE8; TRN: US1801320

Journal Information:: Physical Review E, Vol. 96, Issue 1; ISSN 2470-0045

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 34 works

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