The equation of state of isotropic fluids of hard convex bodies from a high-level virial expansion

X. M. You, A. Yu Vlasov, A. J. Masters

    Research output: Contribution to journalArticlepeer-review

    Abstract

    We have calculated virial coefficients up to seventh order for the isotropic phases of a variety of fluids composed of hard aspherical particles. The models studied were hard spheroids, hard spherocylinders, and truncated hard spheres, and results are obtained for a variety of length-to-width ratios. We compare the predicted virial equations of state with those determined by simulation. We also use our data to calculate the coefficients of the y expansion [B. Barboy and W. M. Gelbart, J. Chem. Phys. 71, 3053 (1979)] and to study its convergence properties. Finally, we use our data to estimate the radius of convergence of the virial series for these aspherical particles. For fairly spherical particles, we estimate the radius of convergence to be similar to that of the density of closest packing. For more anisotropic particles, however, the radius of convergence decreases with increased anisotropy and is considerably less than the close-packed density. © 2005 American Institute of Physics.
    Original languageEnglish
    Article number034510
    JournalJournal of Chemical Physics
    Volume123
    Issue number3
    DOIs
    Publication statusPublished - 2005

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