Transport properties of highly asymmetric hard-sphere mixtures

Marcus N. Bannerman, Leo Lue

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The static and dynamic properties of binary mixtures of hard spheres with a diameter ratio of sigma(B)/sigma(A)= 0.1 and a mass ratio of m(B)/m(A)= 0.001 are investigated using event driven molecular dynamics. The contact values of the pair correlation functions are found to compare favorably with recently proposed theoretical expressions. The transport coefficients of the mixture, determined from simulation, are compared to the predictions of the revised Enskog theory using both a third-order Sonine expansion and direct simulation Monte Carlo. Overall, the Enskog theory provides a fairly good description of the simulation data, with the exception of systems at the smallest mole fraction of larger spheres (x(A)=0.01) examined. A "fines effect" was observed at higher packing fractions, where adding smaller spheres to a system of large spheres decreases the viscosity of the mixture; this effect is not captured by the Enskog theory.
LanguageEnglish
Article number164507
Number of pages9
JournalJournal of Chemical Physics
Volume130
Issue number16
DOIs
Publication statusPublished - 28 Apr 2009

Fingerprint

Transport properties
transport properties
fines
data simulation
Binary mixtures
mass ratios
dynamic characteristics
binary mixtures
Molecular dynamics
simulation
Viscosity
viscosity
molecular dynamics
expansion
predictions

Keywords

  • diffusion
  • liquid mixtures
  • liquid theory
  • molecular dynamics method
  • Monte Carlo methods
  • thermodynamic properties
  • viscosity

Cite this

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title = "Transport properties of highly asymmetric hard-sphere mixtures",
abstract = "The static and dynamic properties of binary mixtures of hard spheres with a diameter ratio of sigma(B)/sigma(A)= 0.1 and a mass ratio of m(B)/m(A)= 0.001 are investigated using event driven molecular dynamics. The contact values of the pair correlation functions are found to compare favorably with recently proposed theoretical expressions. The transport coefficients of the mixture, determined from simulation, are compared to the predictions of the revised Enskog theory using both a third-order Sonine expansion and direct simulation Monte Carlo. Overall, the Enskog theory provides a fairly good description of the simulation data, with the exception of systems at the smallest mole fraction of larger spheres (x(A)=0.01) examined. A {"}fines effect{"} was observed at higher packing fractions, where adding smaller spheres to a system of large spheres decreases the viscosity of the mixture; this effect is not captured by the Enskog theory.",
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author = "Bannerman, {Marcus N.} and Leo Lue",
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Transport properties of highly asymmetric hard-sphere mixtures. / Bannerman, Marcus N.; Lue, Leo.

In: Journal of Chemical Physics, Vol. 130, No. 16, 164507 , 28.04.2009.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Transport properties of highly asymmetric hard-sphere mixtures

AU - Bannerman, Marcus N.

AU - Lue, Leo

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AB - The static and dynamic properties of binary mixtures of hard spheres with a diameter ratio of sigma(B)/sigma(A)= 0.1 and a mass ratio of m(B)/m(A)= 0.001 are investigated using event driven molecular dynamics. The contact values of the pair correlation functions are found to compare favorably with recently proposed theoretical expressions. The transport coefficients of the mixture, determined from simulation, are compared to the predictions of the revised Enskog theory using both a third-order Sonine expansion and direct simulation Monte Carlo. Overall, the Enskog theory provides a fairly good description of the simulation data, with the exception of systems at the smallest mole fraction of larger spheres (x(A)=0.01) examined. A "fines effect" was observed at higher packing fractions, where adding smaller spheres to a system of large spheres decreases the viscosity of the mixture; this effect is not captured by the Enskog theory.

KW - diffusion

KW - liquid mixtures

KW - liquid theory

KW - molecular dynamics method

KW - Monte Carlo methods

KW - thermodynamic properties

KW - viscosity

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