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  • Higher orders of virial coefficients for polar molecules [Elektronski vir]
    Avsec, Jurij
    This paper features a mathematical model for computing the second, third virial coefficient and higher orders of virial coefficients for polar fluids on the basis of statistical mechanics. The model ... for the calculation of equilibrium thermodynamic properties contains all important molecular contributions (translation, rotation, internal rotation, vibration, intermolecular potential energy and the influence of electron and nuclei excitation). The constants necessary for the computation, such as the characteristic temperatures of rotation, electronic state and the inertia moments, are obtained analytically by applying the knowledge of the atomic structure of the molecule. The vibration constants are obtained using the modified Urey-Bradley force field. In this paper we have developed a new model for the calculation of the second virial coefficient that yields favourable results in practical computations for a large number of components and within a relatively wide range of densities and temperatures. We consider rigid nonlinear molecules with the reference of the Lennard-Jones interaction potential and dipole moment as the basis of mean field theory. The constants necessary for computation, such as the characteristic temperatures of rotation, electronic state and the inertia moments, are obtained analytically by applying the knowledge of the atomic structure of the molecule.
    Vir: Technical Program of the 43rd North American Thermal Analysis Society Conference, Orlando, Florida, August 10-13, 2015 [Elektronski vir] (1 str.)
    Vrsta gradiva - prispevek na konferenci
    Leto - 2015
    Jezik - angleški
    COBISS.SI-ID - 83772417

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