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Title: Calculation of the second virial coefficients of non-spherical molecules in binary mixtures
Authors: Hashemi, Fariba S
Keshavarzi, Ezat
Maleki, Parvaneh
Issue Date: Jul-2005
Publisher: NISCAIR-CSIR, India
Abstract: The second virial coefficients for simple molecular gases and their mixtures of non-spherical molecules have been calculated through a revised analysis of the effect of long-range non-spherical terms in the intermolecular potential functions. The auxiliary functions in the perturbation terms for calculating the non-spherical contributions have been calculated numerically and tabulated over a wide range of temperatures. Hartree-Fock dispersion individually damped (HFDID1) potential has been used as a core potential to calculate both the spherical and non-spherical contributions to the second virial coefficient of N2, O2, CO, and CO2, The cross-virial coefficients in the mixtures of those molecules among themselves and with the noble gas (Ar) are predicted with excellent agreement with experimental values. The results for pure gases show that the calculations are in good agreement with the experimental data. Examination of the deviation plots show that the calculated values for the interaction second virial coefficients are in good agreement with the experimental values over the whole range of temperatures and also reported values.
Page(s): 1339-1344
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.44A(07) [July 2005]

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