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

Abstract

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 8K. 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.

Authors:
 [1];  [1];  [2];  [2]
  1. Univ. of California, Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of California, Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1418960
Alternate Identifier(s):
OSTI ID: 1369103
Report Number(s):
LLNL-JRNL-736348
Journal ID: ISSN 2470-0045; PLEEE8; TRN: US1801320
Grant/Contract Number:  
AC52-07NA27344; SC0010517; SC0016248; NA0001859
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review E
Additional Journal Information:
Journal Volume: 96; Journal Issue: 1; Journal ID: ISSN 2470-0045
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 70 PLASMA PHYSICS AND FUSION

Citation Formats

Zhang, Shuai, Driver, Kevin P., Soubiran, Francois, and Militzer, Burkhard. First-principles equation of state and shock compression predictions of warm dense hydrocarbons. United States: N. p., 2017. Web. doi:10.1103/PhysRevE.96.013204.
Zhang, Shuai, Driver, Kevin P., Soubiran, Francois, & Militzer, Burkhard. First-principles 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. Mon . "First-principles 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 = {First-principles 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 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.},
doi = {10.1103/PhysRevE.96.013204},
journal = {Physical Review E},
number = 1,
volume = 96,
place = {United States},
year = {Mon Jul 10 00:00:00 EDT 2017},
month = {Mon Jul 10 00:00:00 EDT 2017}
}

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Cited by: 4 works
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