Calculation of transport properties and intermolecular potential energy function of the binary mixtures of H2 with Ne, Ar, Kr and Xe by a semi-empirical inversion method

Abstract: The present paper contains inspection of the improved corresponding states principle for transport properties of hydrogen and the binary mixtures of hydrogen with Ne, Ar, Kr and Xe. The set of corresponding states parameters has been defined by a complex numerical analysis of a carefully selected body of experimental data. The obtained correlations for the reduced orientation-averaged diffusion and viscosity collision integrals are restricted to low densities in a temperature range from T = ɛ/k to the onset of ionization. These equations have been inverted directly to give the isotropic and effective intermolecular potential energy curve for binary mixtures of H2 with Ne, Ar, Kr and Xe corresponding to the viscosity collision integrals. The results are then used to obtain the best Morse-Spline-Van der Waals (MSV) potential parameters. Our inverted potential energies have been compared with experimental intermolecular potentials that were obtained by molecular beam scattering and infrared spectroscopic measurements. In this research, the Chapman–Enskog and Wang Chang-Uhlenbeck-de Boer (WCUB) version of kinetic theory have been used in conjunction with our inverted potential energies to reproduce viscosity, diffusion, thermal conductivity and thermal diffusion factor of binary mixtures of H2 with Ne, Ar, Kr and Xe in a wide temperature range for equimolar composition. As the deviation plots illustrate, our obtained intermolecular potential energies (on the basis of the algorithm presented in the inversion process) represent the low-density transport properties of binary mixtures of H2 with Ne, Ar, Kr and Xe within their expected experimental uncertainties. Close agreement between the predicted values and the literature results of transport properties demonstrates the predictive power of the inversion scheme. [Copyright &y& Elsevier]