skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Transport properties and equation of state for HCNO mixtures in and beyond the warm dense matter regime

Abstract

We present simulations of a four component mixture of HCNO with orbital free molecular dynamics (OFMD). These simulations were conducted for 5–200 eV with densities ranging between 0.184 and 36.8 g/cm3. We extract the equation of state from the simulations and compare to average atom models. We found that we only need to add a cold curve model to find excellent agreement. In addition, we studied mass transport properties. We present fits to the self-diffusion and shear viscosity that are able to reproduce the transport properties over the parameter range studied. We compare these OFMD results to models based on the Coulomb coupling parameter and one-component plasmas.

Authors:
 [1];  [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1224068
Alternate Identifier(s):
OSTI ID: 1208700
Report Number(s):
LA-UR-15-24065
Journal ID: ISSN 1539-3755; PLEEE8
Grant/Contract Number:  
AC52-06NA25396
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Additional Journal Information:
Journal Volume: 92; Journal Issue: 2; Journal ID: ISSN 1539-3755
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
79 ASTRONOMY AND ASTROPHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS; 70 PLASMA PHYSICS AND FUSION TECHNOLOGY

Citation Formats

Ticknor, Christopher, Collins, Lee A., and Kress, Joel D.. Transport properties and equation of state for HCNO mixtures in and beyond the warm dense matter regime. United States: N. p., 2015. Web. https://doi.org/10.1103/PhysRevE.92.023101.
Ticknor, Christopher, Collins, Lee A., & Kress, Joel D.. Transport properties and equation of state for HCNO mixtures in and beyond the warm dense matter regime. United States. https://doi.org/10.1103/PhysRevE.92.023101
Ticknor, Christopher, Collins, Lee A., and Kress, Joel D.. Tue . "Transport properties and equation of state for HCNO mixtures in and beyond the warm dense matter regime". United States. https://doi.org/10.1103/PhysRevE.92.023101. https://www.osti.gov/servlets/purl/1224068.
@article{osti_1224068,
title = {Transport properties and equation of state for HCNO mixtures in and beyond the warm dense matter regime},
author = {Ticknor, Christopher and Collins, Lee A. and Kress, Joel D.},
abstractNote = {We present simulations of a four component mixture of HCNO with orbital free molecular dynamics (OFMD). These simulations were conducted for 5–200 eV with densities ranging between 0.184 and 36.8 g/cm3. We extract the equation of state from the simulations and compare to average atom models. We found that we only need to add a cold curve model to find excellent agreement. In addition, we studied mass transport properties. We present fits to the self-diffusion and shear viscosity that are able to reproduce the transport properties over the parameter range studied. We compare these OFMD results to models based on the Coulomb coupling parameter and one-component plasmas.},
doi = {10.1103/PhysRevE.92.023101},
journal = {Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics},
number = 2,
volume = 92,
place = {United States},
year = {2015},
month = {8}
}

Journal Article:

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Ramp compression of diamond to five terapascals
journal, July 2014

  • Smith, R. F.; Eggert, J. H.; Jeanloz, R.
  • Nature, Vol. 511, Issue 7509
  • DOI: 10.1038/nature13526

Probing matter at Gbar pressures at the NIF
journal, March 2014


Observations of Continuum Depression in Warm Dense Matter with X-Ray Thomson Scattering
journal, April 2014


Point design targets, specifications, and requirements for the 2010 ignition campaign on the National Ignition Facility
journal, May 2011

  • Haan, S. W.; Lindl, J. D.; Callahan, D. A.
  • Physics of Plasmas, Vol. 18, Issue 5
  • DOI: 10.1063/1.3592169

Measurements of an Ablator-Gas Atomic Mix in Indirectly Driven Implosions at the National Ignition Facility
journal, January 2014


Development of the CD Symcap platform to study gas-shell mix in implosions at the National Ignition Facility
journal, September 2014

  • Casey, D. T.; Smalyuk, V. A.; Tipton, R. E.
  • Physics of Plasmas, Vol. 21, Issue 9
  • DOI: 10.1063/1.4894215

3. Solar System Formation and Early Evolution: the First 100 Million Years
journal, October 2006

  • Montmerle, Thierry; Augereau, Jean-Charles; Chaussidon, Marc
  • Earth, Moon, and Planets, Vol. 98, Issue 1-4
  • DOI: 10.1007/s11038-006-9087-5

Designing meaningful density functional theory calculations in materials science—a primer
journal, November 2004

  • Mattsson, Ann E.; Schultz, Peter A.; Desjarlais, Michael P.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 13, Issue 1
  • DOI: 10.1088/0965-0393/13/1/R01

Thomas-Fermi molecular dynamics
journal, October 1992


First-principles and classical molecular dynamics simulation of shocked polymers
journal, February 2010


Properties of warm dense polystyrene plasmas along the principal Hugoniot
journal, June 2014


Ethane-xenon mixtures under shock conditions
journal, April 2015


Direct verification of mixing rules in the hot and dense regime
journal, February 2008


Plastic ablator and hydrodynamic instabilities: A first-principles set of microscopic coefficients
journal, August 2012


Statistical mechanics of simple coulomb systems
journal, March 1980


Viscosity and mutual diffusion in strongly asymmetric binary ionic mixtures
journal, May 2005


Diffusion in Ionic Mixtures across Coupling Regimes
journal, May 2012


Equation of state for partially ionized carbon and oxygen mixtures at high temperatures
journal, November 2011

  • Massacrier, Gérard; Potekhin, Alexander Y.; Chabrier, Gilles
  • Physical Review E, Vol. 84, Issue 5
  • DOI: 10.1103/PhysRevE.84.056406

Purgatorio—a new implementation of the Inferno algorithm
journal, May 2006

  • Wilson, B.; Sonnad, V.; Sterne, P.
  • Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 99, Issue 1-3
  • DOI: 10.1016/j.jqsrt.2005.05.053

Shell-structure effects on high-pressure Rankine–Hugoniot shock adiabats
journal, May 2007


Equation of state and transport coefficients for dense plasmas
journal, January 2004


Electronic and ionic structures of warm and hot dense matter
journal, January 2013


Integral equation model for warm and hot dense mixtures
journal, September 2014


Statistical mechanics of dense ionized matter. VII. Equation of state and phase separation of ionic mixtures in a uniform background
journal, November 1977


Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics
journal, January 2003

  • Minary, Peter; Martyna, Glenn J.; Tuckerman, Mark E.
  • The Journal of Chemical Physics, Vol. 118, Issue 6
  • DOI: 10.1063/1.1534582

Very-high-temperature molecular dynamics
journal, January 2006


Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981


Viscosity and mutual diffusion of deuterium-tritium mixtures in the warm-dense-matter regime
journal, September 2010


Quantum molecular dynamics simulations of transport properties in liquid and dense-plasma plutonium
journal, February 2011


Quantum molecular dynamics simulations of warm dense lithium hydride: Examination of mixing rules
journal, February 2008


Transport properties of lithium hydride from quantum molecular dynamics and orbital-free molecular dynamics
journal, July 2009


First-Principles Calculation of Transport Coefficients
journal, December 1998


Transport properties of lithium hydride at extreme conditions from orbital-free molecular dynamics
journal, February 2013


Effect of correlation on viscosity and diffusion in molecular-dynamics simulations
journal, October 2014


Statistical Error Due to Finite Time Averaging in Computer Experiments
journal, June 1969


Thomas–Fermi‐like and average atom models for dense and hot matter
journal, March 1996

  • Fromy, P.; Deutsch, C.; Maynard, G.
  • Physics of Plasmas, Vol. 3, Issue 3
  • DOI: 10.1063/1.871806

The viscosity of dense plasmas mixtures
journal, April 1998


Liquid-State Properties of a One-Component Plasma
journal, February 2006


Erratum: Liquid-State Properties of a One-Component Plasma [Phys. Rev. Lett. 96 , 065003 (2006)]
journal, July 2009


A universal scaling law for atomic diffusion in condensed matter
journal, May 1996


A quasi-universal scaling law for atomic transport in simple fluids
journal, January 1999


Transport coefficients of soft sphere fluid at high densities
journal, May 2012


    Works referencing / citing this record:

    Transport properties of an asymmetric mixture in the dense plasma regime
    journal, June 2016


    Correlation and transport properties for mixtures at constant pressure and temperature
    journal, June 2017