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Virial Coefficients For The Hard Gaussian Overlap Model

Author

Listed:
  • SSU-LI HUANG

    (Department of Chemical Engineering, University of South Florida, Tampa, Florida 33620-5350, USA)

  • VENKAT R. BHETHANABOTLA

    (Department of Chemical Engineering, University of South Florida, Tampa, Florida 33620-5350, USA)

Abstract

Monte Carlo estimates of virial coefficients up to the sixth for the Hard Gaussian Overlap (HGO) model are presented for values of the aspect ratio parameterκof the model ranging from 0.05 to 10. The sixth coefficients are new and the lower coefficients are improvements on previous numerical estimates. The second virials are found to be in excellent agreement with an analytical integration reported in the literature. Padé (3, 3) approximations to the pressure and residual Helmholtz energy were constructed. Attempts to represent coefficients in these approximations by analytical functions ofκwere not successful due to singularities in these functions. In the approximate range of4.5≤κ≤ 5.5, the (3, 3) Padé approximations were found to be no better than lower ones. Comparisons with available Monte Carlo simulated pressures for moderately aspherical fluids were found to be good.

Suggested Citation

  • Ssu-Li Huang & Venkat R. Bhethanabotla, 1999. "Virial Coefficients For The Hard Gaussian Overlap Model," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 10(02n03), pages 361-374.
    • Handle: RePEc:wsi:ijmpcx:v:10:y:1999:i:02n03:n:s0129183199000279
    DOI: 10.1142/S0129183199000279
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