AB-INITIO CALCULATION OF TRANSPORT-PROPERTIES OF SUPERCRITICAL CARBON-DIOXIDE

Self diffusion, shear viscosity and thermal conductivity of carbon dio xide are determined fully ab initio using two different intermolecular potential energy surfaces. These properties are calculated using the time-correlation formalism in classical equilibrium molecular dynamics simulations. The self diffusion constant is in addition determined fr om the Einstein relation. For the shear viscosity we use two different models of momentum localization: at the center of mass of the molecul es, or at each atom. For the thermal conductivity we apply the formula e for rigid and flexible molecules assuming energy localization at the center of mass of the molecules. The results obtained are in good agr eement with experiment. A fully ab initio calculation of transport pro perties allows for a prediction of these quantities even at state poin ts where experiments are hardly possible.