Prediction of Fluid Mixture Transport Properties by Molecular Dynamics

Equilibrium molecular dynamics simulations of mixtures of n-decane with methane, ethane, and carbon dioxide and of the mixture carbon dioxide-ethane were performed using the anisotropic united atoms model for n-decane and oneand two-center Lennard-Jones models for the light components. The GreenKubo relations were used to calculate the viscosity, thermal conductivity, and interand intradiffusion. Viscosities are predicted with a maximum deviation of 30% at low gas concentrations and less than 10% deviation at high gas concentrations. The viscosity and thermal conductivity are less sensitive to the cross interactions than the diffusion coefficients, which exhibit deviations between models and with experiments of up to 60%.