Molecular dynamics simulation of hydrodynamic transport coefficients in plasmas

Damman, Briggs; LeVan, Jarett; Baalrud, Scott D.

doi:10.1063/5.0311861

Molecular dynamics simulation of hydrodynamic transport coefficients in plasmas

Journal Article · Tue Mar 24 00:00:00 EDT 2026 · Physics of Plasmas

DOI:https://doi.org/10.1063/5.0311861· OSTI ID:3029949

^[1]; ^[1]; ^[1]

University of Michigan, Ann Arbor, MI (United States)

Molecular dynamics simulations are used to calculate transport coefficients in a two-component plasma interacting through a repulsive Coulomb potential. The thermal conductivity, electrical conductivity, electrothermal coefficient, thermoelectric coefficient, and shear viscosity are computed using the Green–Kubo formalism over a broad range of Coulomb coupling strength, 0.01 ≤ Γ ≤ 140. Emphasis is placed on testing standard results of the Chapman–Enskog solution in the weakly coupled regime (Γ ≪ 1) using these first-principles simulations. As expected, the results show good agreement for Γ ≲ 0.1. However, this agreement is only possible if careful attention is paid to the definitions of linear constitutive relations in each of the theoretical models, a point that is often overlooked. For example, the standard Green–Kubo expression for thermal conductivity is a linear combination of thermal conductivity, electrothermal, and thermoelectric coefficients computed in the Chapman–Enskog formalism. Meaningful results for electrical conductivity are obtained over the full range of coupling strengths explored, but it is shown that potential and virial components of the other transport coefficients diverge in the strongly coupled regime (Γ ≫ 1). In this regime, only the kinetic components of the transport coefficients are meaningful for a classical plasma.

View Accepted Manuscript (DOE)

Research Organization:: University of Michigan, Ann Arbor, MI (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0004148; NA0004185

Other Award/Contract Number:: PHY-2205506
PHY-2512424

OSTI ID:: 3029949

Journal Information:: Physics of Plasmas, Journal Name: Physics of Plasmas Journal Issue: 3 Vol. 33; ISSN 1070-664X; ISSN 1089-7674

Publisher:: AIP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

References (41)

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
Molecular dynamics evaluation of self-diffusion in Yukawa systems Ohta, H.; Hamaguchi, S. Physics of Plasmas, Vol. 7, Issue 11 https://doi.org/10.1063/1.1316084	journal	November 2000
Measurement of the transverse Spitzer resistivity during collisional magnetic reconnection Trintchouk, F.; Yamada, M.; Ji, H. Physics of Plasmas, Vol. 10, Issue 1 https://doi.org/10.1063/1.1528612	journal	January 2003
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
Stability of Matter. II Lenard, A.; Dyson, Freeman J. Journal of Mathematical Physics, Vol. 9, Issue 5 https://doi.org/10.1063/1.1664631	journal	May 1968
Diffusion Processes in a Plasma Column in a Longitudinal Magnetic Field Hoh, F. C.; Lehnert, B. Physics of Fluids, Vol. 3, Issue 4 https://doi.org/10.1063/1.1706094	journal	January 1960
Macroscopic Instability of the Positive Column in a Magnetic Field Paulikas, George A.; Pyle, Robert V. The Physics of Fluids, Vol. 5, Issue 3 https://doi.org/10.1063/1.1706621	journal	March 1962
Macroscopic Transport Properties of a Fully Ionized Alkali-Metal Plasma Rynn, N. The Physics of Fluids, Vol. 7, Issue 2 https://doi.org/10.1063/1.1711197	journal	February 1964
Statistical Mechanics of Transport Processes. XI. Equations of Transport in Multicomponent Systems Bearman, Richard J.; Kirkwood, John G. The Journal of Chemical Physics, Vol. 28, Issue 1 https://doi.org/10.1063/1.1744056	journal	January 1958
The Statistical Mechanical Theory of Transport Processes. IV. The Equations of Hydrodynamics Irving, J. H.; Kirkwood, John G. The Journal of Chemical Physics, Vol. 18, Issue 6 https://doi.org/10.1063/1.1747782	journal	June 1950
Evidence of Anomalous Diffusion in a Radio-Frequency Discharge in a Magnetic Field Powers, E. J. The Physics of Fluids, Vol. 8, Issue 6 https://doi.org/10.1063/1.1761369	journal	June 1965
Measurements of the parallel and transverse Spitzer resistivities during collisional magnetic reconnection Kuritsyn, A.; Yamada, M.; Gerhardt, S. Physics of Plasmas, Vol. 13, Issue 5 https://doi.org/10.1063/1.2179416	journal	May 2006
Observations of non-linear plasmon damping in dense plasmas Witte, B. B. L.; Sperling, P.; French, M. Physics of Plasmas, Vol. 25, Issue 5 https://doi.org/10.1063/1.5017889	journal	May 2018
Measuring heat flux from collective Thomson scattering with non-Maxwellian distribution functions Henchen, R. J.; Sherlock, M.; Rozmus, W. Physics of Plasmas, Vol. 26, Issue 3 https://doi.org/10.1063/1.5086753	journal	March 2019
The Barkas effect in plasma transport Shaffer, Nathaniel R.; Baalrud, Scott D. Physics of Plasmas, Vol. 26, Issue 3 https://doi.org/10.1063/1.5089140	journal	March 2019
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
Review of the second charged-particle transport coefficient code comparison workshop Stanek, Lucas J.; Kononov, Alina; Hansen, Stephanie B. Physics of Plasmas, Vol. 31, Issue 5 https://doi.org/10.1063/5.0198155	journal	May 2024
Foundations of magnetohydrodynamics LeVan, Jarett; Baalrud, Scott D. Physics of Plasmas, Vol. 32, Issue 7 https://doi.org/10.1063/5.0274784	journal	July 2025
Energy balance in a low-Z̄ high-density helium plasma in the ST Tokamak Bretz, N.; Dimock, D. L.; Hinnov, E. Nuclear Fusion, Vol. 15, Issue 2 https://doi.org/10.1088/0029-5515/15/2/016	journal	April 1975
Thomson scattering measurements of heat flow in a laser-produced plasma Hawreliak, J.; Chambers, D. M.; Glenzer, S. H. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 37, Issue 7 https://doi.org/10.1088/0953-4075/37/7/013	journal	March 2004
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
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
Testing thermal conductivity models with equilibrium molecular dynamics simulations of the one-component plasma Scheiner, Brett; Baalrud, Scott D. Physical Review E, Vol. 100, Issue 4 https://doi.org/10.1103/PhysRevE.100.043206	journal	October 2019
Electronic transport coefficients from density functional theory across the plasma plane French, Martin; Röpke, Gerd; Schörner, Maximilian Physical Review E, Vol. 105, Issue 6 https://doi.org/10.1103/PhysRevE.105.065204	journal	June 2022
Intrinsic bulk viscosity of the one-component plasma LeVan, Jarett; Baalrud, Scott D. Physical Review E, Vol. 111, Issue 1 https://doi.org/10.1103/PhysRevE.111.015202	journal	January 2025
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
Shear viscosity of strongly coupled Yukawa liquids Donkó, Z.; Hartmann, P. Physical Review E, Vol. 78, Issue 2 https://doi.org/10.1103/PhysRevE.78.026408	journal	August 2008
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
Pseudoatom molecular dynamics Starrett, C. E.; Daligault, J.; Saumon, D. Physical Review E, Vol. 91, Issue 1 https://doi.org/10.1103/PhysRevE.91.013104	journal	January 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
Density-functional calculations of transport properties in the nondegenerate limit and the role of electron-electron scattering Desjarlais, Michael P.; Scullard, Christian R.; Benedict, Lorin X. Physical Review E, Vol. 95, Issue 3 https://doi.org/10.1103/PhysRevE.95.033203	journal	March 2017
Diffusion in Ionic Mixtures across Coupling Regimes Daligault, Jérôme Physical Review Letters, Vol. 108, Issue 22 https://doi.org/10.1103/PhysRevLett.108.225004	journal	May 2012
Fast and Accurate Quantum Molecular Dynamics of Dense Plasmas Across Temperature Regimes Sjostrom, Travis; Daligault, Jérôme Physical Review Letters, Vol. 113, Issue 15 https://doi.org/10.1103/PhysRevLett.113.155006	journal	October 2014
Fast and Universal Kohn-Sham Density Functional Theory Algorithm for Warm Dense Matter to Hot Dense Plasma White, A. J.; Collins, L. A. Physical Review Letters, Vol. 125, Issue 5 https://doi.org/10.1103/PhysRevLett.125.055002	journal	July 2020
Measurement of Thermal Conductivity in a Laser-Heated Plasma White, M. S.; Kilkenny, J. D.; Dangor, A. E. Physical Review Letters, Vol. 35, Issue 8 https://doi.org/10.1103/PhysRevLett.35.524	journal	August 1975
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
Numerical Simulation of Ultracold Plasmas: How Rapid Intrinsic Heating Limits the Development of Correlation Kuzmin, S. G.; O'Neil, T. M. Physical Review Letters, Vol. 88, Issue 6 https://doi.org/10.1103/PhysRevLett.88.065003	journal	January 2002
Caging of Particles in One-Component Plasmas Donkó, Z.; Kalman, G. J.; Golden, K. I. Physical Review Letters, Vol. 88, Issue 22 https://doi.org/10.1103/PhysRevLett.88.225001	journal	May 2002
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

Similar Records

Plasma hydrodynamics from mean force kinetic theory

Journal Article · Thu Apr 02 20:00:00 EDT 2026 · Physics of Plasmas · OSTI ID:3029948

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

Journal Article · Tue Oct 22 20:00:00 EDT 2019 · Physical Review. E · OSTI ID:1777886

Related Subjects

Electrical conductivity
Electrostatics
Kinetic theory
Molecular dynamics
Nonequilibrium statistical mechanics
Nonequilibrium thermodynamics
Plasmas
Thermal conductivity
Thermoelectricity
Viscosity

Molecular dynamics simulation of hydrodynamic transport coefficients in plasmas

Citation Formats

References (41)

Similar Records

Related Subjects