Calculation of the transport properties of carbon dioxide. I. Shear viscosity, viscomagnetic effects, and self-diffusion

Transport properties of pure carbon dioxide have been calculated from the intermolecular potential using the classical trajectory approach. Results are reported for shear viscosity, viscomagnetic coefficients, and self-diffusion in the dilute-gas limit and in the temperature range of 200-1500 K for the three recently proposed carbon dioxide potential energy hypersurfaces. Agreement with the measurements is, in general, within the experimental error. The calculations indicate that the corrections in the second-order approximation and those due to the angular-momentum polarization for the viscosity are small, <1% in the temperature range considered. The very good agreement of the calculated values for the Bukowski potential energy hypersurface (1999) with the experimental viscosity data is consistent with the rigid-rotor assumption made in the calculations being reasonable for the three properties considered. (C) 2002 American Institute of Physics.