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Transport properties of highly asymmetric hard-sphere mixtures

Bannerman, Marcus N. and Lue, Leo (2009) Transport properties of highly asymmetric hard-sphere mixtures. Journal of Chemical Physics, 130 (16). p. 164507. ISSN 0021-9606

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    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.

    Item type: Article
    ID code: 27995
    Keywords: diffusion, liquid mixtures, liquid theory, molecular dynamics method, Monte Carlo methods, thermodynamic properties, viscosity, Chemistry, Physical and theoretical chemistry, Physics, Physics and Astronomy(all), Physical and Theoretical Chemistry
    Subjects: Science > Chemistry
    Science > Chemistry > Physical and theoretical chemistry
    Science > Physics
    Department: Faculty of Engineering > Chemical and Process Engineering
    Related URLs:
      Depositing user: Dr Leo Lue
      Date Deposited: 15 Nov 2010 11:15
      Last modified: 05 Sep 2014 23:25

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