Testing thermal conductivity models with equilibrium molecular dynamics simulations of the one-component plasma

Scheiner, Brett; Baalrud, Scott D.

doi:10.1103/physreve.100.043206

Testing thermal conductivity models with equilibrium molecular dynamics simulations of the one-component plasma

Journal Article · Wed Oct 23 00:00:00 EDT 2019 · Physical Review. E

DOI:https://doi.org/10.1103/physreve.100.043206· OSTI ID:1777886

^[1]; ^[2]

Univ. of Iowa, Iowa City, IA (United States); University of Michigan
Univ. of Iowa, Iowa City, IA (United States)

Equilibrium molecular dynamics simulations are used to calculate the thermal conductivity of the onecomponent plasma via the Green-Kubo formalism over a broad range of Coulomb coupling strength, 0.1 ≤ Γ ≤180. These simulations address previous discrepancies between computations using equilibrium versus nonequilibrium methods. Analysis of heat flux autocorrelation functions show that very long (6×10⁵$$ω^{-1}_{p}$$) time series are needed to reduce the noise level to allow ≲2% accuracy. The simulations provide accurate data for Γ ≲ 1. Furthermore, this enables a test of the traditional Landau-Spitzer theory, which is found to agree with the simulations for Γ ≲ 0.3. It also enables tests of theories to address moderate and strong Coulomb coupling. Two are found to provide accurate extensions to the moderate coupling regime of Γ ≲ 10, but none are accurate in the Γ ≳ 10 regime where potential energy transport and coupling between mass flow and stress dominate thermal conduction.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Iowa, Iowa City, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: SC0016159

OSTI ID:: 1777886

Alternate ID(s):: OSTI ID: 1777888

Journal Information:: Physical Review. E, Journal Name: Physical Review. E Journal Issue: 4 Vol. 100; ISSN 2470-0045

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (56)

Statistical Mechanics of Nonequilibrium Liquids Evans, Denis J.; Morriss, Gary P. ANU Press https://doi.org/10.22459/smnl.08.2007	book	January 2007
The Energy-Autocorrelation Function in Magnetized and Unmagnetized Strongly Coupled Plasmas: The Energy-Autocorrelation Function in Magnetized and Unmagnetized Strongly Coupled Plasmas Ott, T.; Donkó, Z.; Bonitz, M. Contributions to Plasma Physics, Vol. 56, Issue 3-4 https://doi.org/10.1002/ctpp.201500101	journal	April 2016
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Statistical mechanics of simple coulomb systems Baus, M. Physics Reports, Vol. 59, Issue 1 https://doi.org/10.1016/0370-1573(80)90022-8	journal	March 1980
Transport coefficients of the classical one-component plasma Bernu, B.; Vieillefosse, P.; Hansen, J. P. Physics Letters A, Vol. 63, Issue 3 https://doi.org/10.1016/0375-9601(77)90910-0	journal	November 1977
Statistical Mechanics of Nonequilibrium Liquids Evans, Denis J.; Morriss, Gary https://doi.org/10.1017/cbo9780511535307	book	January 2008
Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries Li, Ruilong; Rao, Dewei; Zhou, Jianbin Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23349-9	journal	May 2021
Thermal conductivity measurements of proton-heated warm dense aluminum McKelvey, A.; Kemp, G. E.; Sterne, P. A. Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-07173-0	journal	August 2017
Time-resolved measurements of fast electron recirculation for relativistically intense femtosecond scale laser-plasma interactions Green, J. S.; Booth, N.; Dance, R. J. Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-22422-6	journal	March 2018
Equilibrium molecular dynamics simulations of the transport coefficients of the Yukawa one component plasma Salin, Gwenaël; Caillol, Jean-Michel Physics of Plasmas, Vol. 10, Issue 5 https://doi.org/10.1063/1.1566749	journal	May 2003
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Comparison of molecular dynamics methods and interatomic potentials for calculating the thermal conductivity of silicon Howell, P. C. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4767516	journal	December 2012
Extending plasma transport theory to strong coupling through the concept of an effective interaction potential Baalrud, Scott D.; Daligault, Jérôme Physics of Plasmas, Vol. 21, Issue 5 https://doi.org/10.1063/1.4875282	journal	May 2014
Plasma transport in an Eulerian AMR code Vold, E. L.; Rauenzahn, R. M.; Aldrich, C. H. Physics of Plasmas, Vol. 24, Issue 4 https://doi.org/10.1063/1.4979171	journal	April 2017
A review on ab initio studies of static, transport, and optical properties of polystyrene under extreme conditions for inertial confinement fusion applications Collins, L. A.; Boehly, T. R.; Ding, Y. H. Physics of Plasmas, Vol. 25, Issue 5 https://doi.org/10.1063/1.5017970	journal	May 2018
Mean force kinetic theory: A convergent kinetic theory for weakly and strongly coupled plasmas Baalrud, Scott D.; Daligault, Jérôme Physics of Plasmas, Vol. 26, Issue 8 https://doi.org/10.1063/1.5095655	journal	August 2019
Investigation of high X-ray conversion efficiency Kr filled gas sources at the National Ignition Facility May, M. J.; Kemp, G. E.; Colvin, J. D. Physics of Plasmas, Vol. 26, Issue 6 https://doi.org/10.1063/1.5097960	journal	June 2019
Electronic thermal conductivity in low-temperature afterglow plasmas Gauthier, J-C.; Delpech, J-F. Physics of Fluids, Vol. 18, Issue 11 https://doi.org/10.1063/1.861046	journal	January 1975
An electron conductivity model for dense plasmas Lee, Y. T.; More, R. M. Physics of Fluids, Vol. 27, Issue 5 https://doi.org/10.1063/1.864744	journal	January 1984
Molecular dynamics calculation of the thermal conductivity and shear viscosity of the classical one-component plasma Donkó, Z.; Nyı́ri, B. Physics of Plasmas, Vol. 7, Issue 1 https://doi.org/10.1063/1.873824	journal	January 2000
Microphysics studies for direct-drive inertial confinement fusion Hu, S. X.; Goncharov, V. N.; Radha, P. B. Nuclear Fusion, Vol. 59, Issue 3 https://doi.org/10.1088/1741-4326/aac4e3	journal	December 2018
Electrons and Phonons Ziman, J. M. https://doi.org/10.1093/acprof:oso/9780198507796.001.0001	book	January 2001
Thermal Conductivity of an Electron Gas in a Gaseous Plasma Sekiguchi, T.; Herndon, R. C. Physical Review, Vol. 112, Issue 1 https://doi.org/10.1103/PhysRev.112.1	journal	October 1958
Measurements of Electron Thermal Diffusivity in Afterglow Plasmas Nygaard, Kaare J. Physical Review, Vol. 157, Issue 1 https://doi.org/10.1103/PhysRev.157.138	journal	May 1967
Statistical Error Due to Finite Time Averaging in Computer Experiments Zwanzig, Robert; Ailawadi, Narinder K. Physical Review, Vol. 182, Issue 1 https://doi.org/10.1103/PhysRev.182.280	journal	June 1969
Transport Phenomena in a Completely Ionized Gas Spitzer, Lyman; Härm, Richard Physical Review, Vol. 89, Issue 5 https://doi.org/10.1103/PhysRev.89.977	journal	March 1953
Statistical mechanics of dense ionized matter. III. Dynamical properties of the classical one-component plasma Hansen, J. -P.; McDonald, I. R.; Pollock, E. L. Physical Review A, Vol. 11, Issue 3 https://doi.org/10.1103/PhysRevA.11.1025	journal	March 1975
Statistical mechanics of dense ionized matter. V. Hydrodynamic limit and transport coefficients of the classical one-component plasma Vieillefosse, P.; Hansen, J. P. Physical Review A, Vol. 12, Issue 3 https://doi.org/10.1103/PhysRevA.12.1106	journal	September 1975
Transport coefficients of the classical one-component plasma Bernu, B.; Vieillefosse, P. Physical Review A, Vol. 18, Issue 5 https://doi.org/10.1103/PhysRevA.18.2345	journal	November 1978
Improved equation of state for the classical one-component plasma Slattery, W. L.; Doolen, G. D.; DeWitt, H. E. Physical Review A, Vol. 21, Issue 6 https://doi.org/10.1103/PhysRevA.21.2087	journal	June 1980
Theory of interparticle correlations in dense, high-temperature plasmas. I. General formalism Ichimaru, Setsuo; Mitake, Shinichi; Tanaka, Shigenori Physical Review A, Vol. 32, Issue 3 https://doi.org/10.1103/PhysRevA.32.1768	journal	September 1985
Theory of interparticle correlations in dense, high-temperature plasmas. V. Electric and thermal conductivities Ichimaru, Setsuo; Tanaka, Shigenori Physical Review A, Vol. 32, Issue 3 https://doi.org/10.1103/PhysRevA.32.1790	journal	September 1985
Mode-coupling theory of long-time tails in a classical electron gas Marchetti, M. C.; Kirkpatrick, T. R. Physical Review A, Vol. 32, Issue 5 https://doi.org/10.1103/PhysRevA.32.2981	journal	November 1985
Theory of interparticle correlations in dense, high-temperature plasmas. VIII. Shear viscosity Tanaka, Shigenori; Ichimaru, Setsuo Physical Review A, Vol. 34, Issue 5 https://doi.org/10.1103/PhysRevA.34.4163	journal	November 1986
Thermal conductivity of strongly coupled Yukawa liquids Donkó, Z.; Hartmann, P. Physical Review E, Vol. 69, Issue 1 https://doi.org/10.1103/PhysRevE.69.016405	journal	January 2004
Time-correlation functions and transport coefficients of two-dimensional Yukawa liquids Donkó, Z.; Goree, J.; Hartmann, P. Physical Review E, Vol. 79, Issue 2 https://doi.org/10.1103/PhysRevE.79.026401	journal	February 2009
Numerical simulations of thermal conductivity in dissipative two-dimensional Yukawa systems Khrustalyov, Yu. V.; Vaulina, O. S. Physical Review E, Vol. 85, Issue 4 https://doi.org/10.1103/PhysRevE.85.046405	journal	April 2012
Electronic and ionic structures of warm and hot dense matter Starrett, C. E.; Saumon, D. Physical Review E, Vol. 87, Issue 1 https://doi.org/10.1103/PhysRevE.87.013104	journal	January 2013
Transport properties of dense deuterium-tritium plasmas Wang, Cong; Long, Yao; He, Xian-Tu Physical Review E, Vol. 88, Issue 1 https://doi.org/10.1103/PhysRevE.88.013106	journal	July 2013
First-principles thermal conductivity of warm-dense deuterium plasmas for inertial confinement fusion applications Hu, S. X.; Collins, L. A.; Boehly, T. R. Physical Review E, Vol. 89, Issue 4 https://doi.org/10.1103/PhysRevE.89.043105	journal	April 2014
Determination of the shear viscosity of the one-component plasma Daligault, Jérôme; Rasmussen, Kim Ø.; Baalrud, Scott D. Physical Review E, Vol. 90, Issue 3 https://doi.org/10.1103/PhysRevE.90.033105	journal	September 2014
Modified Enskog kinetic theory for strongly coupled plasmas Baalrud, Scott D.; Daligault, Jérôme Physical Review E, Vol. 91, Issue 6 https://doi.org/10.1103/PhysRevE.91.063107	journal	June 2015
Effect of correlations on heat transport in a magnetized strongly coupled plasma Ott, T.; Bonitz, M.; Donkó, Z. Physical Review E, Vol. 92, Issue 6 https://doi.org/10.1103/PhysRevE.92.063105	journal	December 2015
Ab Initio Determination of Thermal Conductivity of Dense Hydrogen Plasmas Recoules, Vanina; Lambert, Flavien; Decoster, Alain Physical Review Letters, Vol. 102, Issue 7 https://doi.org/10.1103/PhysRevLett.102.075002	journal	February 2009
Velocity Relaxation in a Strongly Coupled Plasma Bannasch, G.; Castro, J.; McQuillen, P. Physical Review Letters, Vol. 109, Issue 18 https://doi.org/10.1103/PhysRevLett.109.185008	journal	November 2012
Effective Potential Theory for Transport Coefficients across Coupling Regimes Baalrud, Scott D.; Daligault, Jérôme Physical Review Letters, Vol. 110, Issue 23 https://doi.org/10.1103/PhysRevLett.110.235001	journal	June 2013
Ionic Transport Coefficients of Dense Plasmas without Molecular Dynamics Daligault, Jérôme; Baalrud, Scott D.; Starrett, Charles E. Physical Review Letters, Vol. 116, Issue 7 https://doi.org/10.1103/PhysRevLett.116.075002	journal	February 2016
Thermal Conductivity of a Strongly Coupled Hydrogen Plasma Bernu, B.; Hansen, J. P. Physical Review Letters, Vol. 48, Issue 20 https://doi.org/10.1103/PhysRevLett.48.1375	journal	May 1982
Thermal Conductivity of the Classical Electron One-Component Plasma Donkó, Z.; Nyíri, B.; Szalai, L. Physical Review Letters, Vol. 81, Issue 8 https://doi.org/10.1103/PhysRevLett.81.1622	journal	August 1998
Heat Transfer in a Two-Dimensional Crystalline Complex (Dusty) Plasma Nunomura, S.; Samsonov, D.; Zhdanov, S. Physical Review Letters, Vol. 95, Issue 2 https://doi.org/10.1103/PhysRevLett.95.025003	journal	July 2005
Liquid-State Properties of a One-Component Plasma Daligault, Jérôme Physical Review Letters, Vol. 96, Issue 6 https://doi.org/10.1103/PhysRevLett.96.065003	journal	February 2006
Experimental Measurement of Self-Diffusion in a Strongly Coupled Plasma Strickler, T. S.; Langin, T. K.; McQuillen, P. Physical Review X, Vol. 6, Issue 2 https://doi.org/10.1103/PhysRevX.6.021021	journal	May 2016
Strongly coupled plasmas: high-density classical plasmas and degenerate electron liquids Ichimaru, Setsuo Reviews of Modern Physics, Vol. 54, Issue 4 https://doi.org/10.1103/RevModPhys.54.1017	journal	October 1982
Thermal conductivity of ions in a neutron star envelope: Ion thermal conductivity Chugunov, A. I.; Haensel, P. Monthly Notices of the Royal Astronomical Society, Vol. 381, Issue 3 https://doi.org/10.1111/j.1365-2966.2007.12301.x	journal	September 2007
Statistical Mechanics of Nonequilibrium Liquids Evans, Denis J.; Morriss, Gary P. ANU Press https://doi.org/10.22459/SMNL.08.2007	book	January 2007
Modified Enskog Kinetic Theory for Strongly Coupled Plasmas Baalrud, Scott D.; Daligault, Jerome arXiv https://doi.org/10.48550/arxiv.1506.03112	preprint	January 2015

Cited By (1)

Minima of shear viscosity and thermal conductivity coefficients of classical fluids Khrapak, S. A.; Khrapak, A. G. arXiv https://doi.org/10.48550/arxiv.2202.03908	text	January 2022

Similar Records

Shear viscosity for dense plasmas by equilibrium molecular dynamics in asymmetric Yukawa ionic mixtures

Journal Article · Mon Nov 23 19:00:00 EST 2015 · Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics · OSTI ID:1240947

Related Subjects

70 PLASMA PHYSICS AND FUSION TECHNOLOGY
Molecular dynamics
Plasma transport

Testing thermal conductivity models with equilibrium molecular dynamics simulations of the one-component plasma

Citation Formats

References (56)

Cited By (1)

Similar Records

Related Subjects