NONEQUILIBRIUM MOLECULAR-DYNAMICS CALCULATION OF THE SHEAR VISCOSITY OF CARBON-DIOXIDE ETHANE MIXTURES

Non-equilibrium molecular dynamics simulations of the shear viscosity of mixtures of carbon dioxide and ethane at a fixed total density (20 mole-dm3) and at five compositions ranging from pure carbon dioxide to pure ethane are reported. In this study, two-site Lennard-Jones potential models are used for all the inter-molecular interactions. The cross parameters of ethane/carbon dioxide potential have been fitted to the azeotrope of the mixture. Results from the simulations are in good agreement with experimental data. In particular, a plateau region in the experimental data as a function of composition is reproduced by the simulations but is not predicted by extended corresponding states correlations.