Molecular dynamics study of the thermodynamics and transport coefficients of hard hyperspheres in six and seven dimensions

L. Lue, Marvin Bishop

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulations are performed for six- and seven-dimensional hard-hypersphere fluids. The equation of state, velocity autocorrelation function, self-diffusion coefficient, shear viscosity, and thermal conductivity are determined as a function of density. The molecular dynamics results for the equation of state are found to be in excellent agreement with values obtained from theoretical approaches and previous MD simulations in seven dimensions. The short-time behavior of the velocity autocorrelation function is well described by the Enskog exponential approximation. The Enskog predictions for the self-diffusion coefficient and the viscosity agree fairly well with the simulation data at low densities, but underestimate these quantities at higher densities. Data for the thermal conductivity are in fine agreement with Enskog theory for all densities and dimensions studied.
LanguageEnglish
Article number021201
Number of pages6
JournalPhysical Review E
Volume74
Issue number2
DOIs
Publication statusPublished - 15 Mar 2006

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hyperspheres
Hypersphere
Transport Coefficients
Molecular Dynamics
Thermodynamics
transport properties
molecular dynamics
thermodynamics
Self-diffusion
coefficients
Autocorrelation Function
Thermal Conductivity
Equation of State
Diffusion Coefficient
Molecular Dynamics Simulation
autocorrelation
equations of state
thermal conductivity
diffusion coefficient
viscosity

Keywords

  • hard-hypersphere fluids
  • viscosity
  • thermodynamics
  • autocorrelation

Cite this

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abstract = "Molecular dynamics (MD) simulations are performed for six- and seven-dimensional hard-hypersphere fluids. The equation of state, velocity autocorrelation function, self-diffusion coefficient, shear viscosity, and thermal conductivity are determined as a function of density. The molecular dynamics results for the equation of state are found to be in excellent agreement with values obtained from theoretical approaches and previous MD simulations in seven dimensions. The short-time behavior of the velocity autocorrelation function is well described by the Enskog exponential approximation. The Enskog predictions for the self-diffusion coefficient and the viscosity agree fairly well with the simulation data at low densities, but underestimate these quantities at higher densities. Data for the thermal conductivity are in fine agreement with Enskog theory for all densities and dimensions studied.",
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Molecular dynamics study of the thermodynamics and transport coefficients of hard hyperspheres in six and seven dimensions. / Lue, L.; Bishop, Marvin.

In: Physical Review E, Vol. 74, No. 2, 021201, 15.03.2006.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Molecular dynamics study of the thermodynamics and transport coefficients of hard hyperspheres in six and seven dimensions

AU - Lue, L.

AU - Bishop, Marvin

PY - 2006/3/15

Y1 - 2006/3/15

N2 - Molecular dynamics (MD) simulations are performed for six- and seven-dimensional hard-hypersphere fluids. The equation of state, velocity autocorrelation function, self-diffusion coefficient, shear viscosity, and thermal conductivity are determined as a function of density. The molecular dynamics results for the equation of state are found to be in excellent agreement with values obtained from theoretical approaches and previous MD simulations in seven dimensions. The short-time behavior of the velocity autocorrelation function is well described by the Enskog exponential approximation. The Enskog predictions for the self-diffusion coefficient and the viscosity agree fairly well with the simulation data at low densities, but underestimate these quantities at higher densities. Data for the thermal conductivity are in fine agreement with Enskog theory for all densities and dimensions studied.

AB - Molecular dynamics (MD) simulations are performed for six- and seven-dimensional hard-hypersphere fluids. The equation of state, velocity autocorrelation function, self-diffusion coefficient, shear viscosity, and thermal conductivity are determined as a function of density. The molecular dynamics results for the equation of state are found to be in excellent agreement with values obtained from theoretical approaches and previous MD simulations in seven dimensions. The short-time behavior of the velocity autocorrelation function is well described by the Enskog exponential approximation. The Enskog predictions for the self-diffusion coefficient and the viscosity agree fairly well with the simulation data at low densities, but underestimate these quantities at higher densities. Data for the thermal conductivity are in fine agreement with Enskog theory for all densities and dimensions studied.

KW - hard-hypersphere fluids

KW - viscosity

KW - thermodynamics

KW - autocorrelation

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