Firstprinciples equation of state and shock compression predictions of warm dense hydrocarbons
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 × 10 ^{3} – 1.29 × 10 ^{8}K. The shock Hugoniot curve derived for each material displays a single compression maximum corresponding to Kshell ionization. For C:H = 1:1, the compression maximum occurs at 4.7fold of the initial density and we show radiation effects significantly increase the shock compression ratio above 2 Gbar, surpassing relativistic effects. The singlepeaked structure of the Hugoniot curves contrasts with previous work on higherZ plasmas, which exhibit a twopeak structure corresponding to both K and Lshell ionization. Analysis of the electronic density of states reveals that the change in Hugoniot structure is due to merging of the Lshell eigenstates in carbon, while they remain distinct for higherZ elements. Lastly, we show that the isobaricisothermal linear mixing rule for carbon and hydrogen EOS is a reasonable approximation with errors better than 1% for stellarcore conditions.
 Authors:

^{[1]};
^{[1]};
^{[2]};
^{[2]}
 Univ. of California, Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Univ. of California, Berkeley, CA (United States)
 Publication Date:
 Report Number(s):
 LLNLJRNL736348
Journal ID: ISSN 24700045; PLEEE8; TRN: US1801320
 Grant/Contract Number:
 AC5207NA27344; SC0010517; SC0016248; NA0001859
 Type:
 Accepted Manuscript
 Journal Name:
 Physical Review E
 Additional Journal Information:
 Journal Volume: 96; Journal Issue: 1; Journal ID: ISSN 24700045
 Publisher:
 American Physical Society (APS)
 Research Org:
 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Sponsoring Org:
 USDOE
 Country of Publication:
 United States
 Language:
 English
 Subject:
 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 70 PLASMA PHYSICS AND FUSION
 OSTI Identifier:
 1418960
 Alternate Identifier(s):
 OSTI ID: 1369103
Zhang, Shuai, Driver, Kevin P., Soubiran, Francois, and Militzer, Burkhard. Firstprinciples equation of state and shock compression predictions of warm dense hydrocarbons. United States: N. p.,
Web. doi:10.1103/PhysRevE.96.013204.
Zhang, Shuai, Driver, Kevin P., Soubiran, Francois, & Militzer, Burkhard. Firstprinciples equation of state and shock compression predictions of warm dense hydrocarbons. United States. doi:10.1103/PhysRevE.96.013204.
Zhang, Shuai, Driver, Kevin P., Soubiran, Francois, and Militzer, Burkhard. 2017.
"Firstprinciples equation of state and shock compression predictions of warm dense hydrocarbons". United States.
doi:10.1103/PhysRevE.96.013204. https://www.osti.gov/servlets/purl/1418960.
@article{osti_1418960,
title = {Firstprinciples equation of state and shock compression predictions of warm dense hydrocarbons},
author = {Zhang, Shuai and Driver, Kevin P. and Soubiran, Francois and Militzer, Burkhard},
abstractNote = {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 Kshell ionization. For C:H = 1:1, the compression maximum occurs at 4.7fold of the initial density and we show radiation effects significantly increase the shock compression ratio above 2 Gbar, surpassing relativistic effects. The singlepeaked structure of the Hugoniot curves contrasts with previous work on higherZ plasmas, which exhibit a twopeak structure corresponding to both K and Lshell ionization. Analysis of the electronic density of states reveals that the change in Hugoniot structure is due to merging of the Lshell eigenstates in carbon, while they remain distinct for higherZ elements. Lastly, we show that the isobaricisothermal linear mixing rule for carbon and hydrogen EOS is a reasonable approximation with errors better than 1% for stellarcore conditions.},
doi = {10.1103/PhysRevE.96.013204},
journal = {Physical Review E},
number = 1,
volume = 96,
place = {United States},
year = {2017},
month = {7}
}
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