### 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.

Original language | English |
---|---|

Article number | 164507 |

Number of pages | 9 |

Journal | The Journal of Chemical Physics |

Volume | 130 |

Issue number | 16 |

DOIs | |

Publication status | Published - 23 Apr 2009 |

### Keywords

- radial-distribution functions
- molecular-dynamics simulations
- diameter ratio 0.4
- multicomponent mixtures
- Enskog theory
- thermal-diffusion
- binary-mixtures
- dense gases
- equation
- state

### Cite this

*The Journal of Chemical Physics*,

*130*(16), [164507]. https://doi.org/10.1063/1.3120488

**Transport properties of highly asymmetric hard-sphere mixtures.** / Bannerman, Marcus N.; Lue, Leo.

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, vol. 130, no. 16, 164507. https://doi.org/10.1063/1.3120488

}

TY - JOUR

T1 - Transport properties of highly asymmetric hard-sphere mixtures

AU - Bannerman, Marcus N.

AU - Lue, Leo

PY - 2009/4/23

Y1 - 2009/4/23

N2 - 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.

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 - radial-distribution functions

KW - molecular-dynamics simulations

KW - diameter ratio 0.4

KW - multicomponent mixtures

KW - Enskog theory

KW - thermal-diffusion

KW - binary-mixtures

KW - dense gases

KW - equation

KW - state

U2 - 10.1063/1.3120488

DO - 10.1063/1.3120488

M3 - Article

VL - 130

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

SN - 0021-9606

IS - 16

M1 - 164507

ER -