Equation of state of CH1.36: First-principles molecular dynamics simulations and shock-and-release wave speed measurements

Hamel, Sebastien; Benedict, Lorin X.; Celliers, Peter M.; Barrios, M. A.; Boehly, T. R.; Collins, G. W.; Döppner, Tilo; Eggert, J. H.; Farley, D. R.; Hicks, D. G.; Kline, J. L.; Lazicki, A.; LePape, S.; Mackinnon, A. J.; Moody, J. D.; Robey, H. F.; Schwegler, Eric; Sterne, Philip A.

doi:10.1103/physrevb.86.094113

Title: Equation of state of CH1.36: First-principles molecular dynamics simulations and shock-and-release wave speed measurements

Journal Article · Tue Sep 25 00:00:00 EDT 2012 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/physrevb.86.094113· OSTI ID:1798016

Hamel, Sebastien ^[1]; Benedict, Lorin X. ^[1]; Celliers, Peter M. ^[1]; Barrios, M. A. ^[1]; Boehly, T. R. ^[2]; Collins, G. W. ^[1]; Döppner, Tilo ^[1]; Eggert, J. H. ^[1]; Farley, D. R. ^[1]; Hicks, D. G. ^[1]; Kline, J. L. ^[3]; Lazicki, A. ^[1]; LePape, S. ^[1]; Mackinnon, A. J. ^[1]; Moody, J. D. ^[1]; Robey, H. F. ^[1]; Schwegler, Eric ^[1]; Sterne, Philip A. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of Rochester, NY (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

In this paper, we report the computation and measurement of the equation of state of a plastic with composition CH_1.36. The computational scheme employed is density functional theory based molecular dynamics, at the conditions: 1.8 g/cm³ < ρ < 10 g/cm³ , and 4000 K < T < 100 000 K. Experimental measurements are of the shock speeds in a geometry in which the plastic is directly abutting a different material, liquid deuterium, from which release wave behavior in the plastic can be deduced. After fitting our computed pressure and internal energy with a Mie-Grüneisen free energy model, we predict the principal shock Hugoniot and various shock-and-release paths and show that they agree with both recently published laser-shock data and our new data regarding the shock speeds on release. We also establish that, at least in the particular (ρ,T) range considered, the equation of state of this complex two-component material is well described by an equal pressure and temperature mixture of pure C and H equations of state with a composition-weighted additive-volume assumption. This observation, together with our fit to the limited-range simulation data, can form the basis for the construction of an accurate wide-range equation of state model for this plastic. Implications for its use as an ablator in inertial confinement fusion capsules are discussed.

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1798016

Report Number(s):: LLNL-JRNL-555819; 615692; TRN: US2210644

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 86, Issue 9; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Equations of State for Ablator Materials in Inertial Confinement Fusion Simulations Sterne, P. A.; Benedict, L. X.; Hamel, S. Journal of Physics: Conference Series, Vol. 717 https://doi.org/10.1088/1742-6596/717/1/012082	journal	May 2016
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Impact of first-principles properties of deuterium–tritium on inertial confinement fusion target designs Hu, S. X.; Goncharov, V. N.; Boehly, T. R. Physics of Plasmas, Vol. 22, Issue 5 https://doi.org/10.1063/1.4917477	journal	April 2015
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