DETERMINATION OF EXCESS GIBBS FREE-ENERGY BY THE SINGLE-CHARGING-INTEGRAL APPROACH .2. INFINITE DILUTION ACTIVITY-COEFFICIENTS AND RELATED QUANTITIES

The recently proposed single-charging-integral method for the accurate determination of thermodynamic excess properties of mixtures via isobaric-isothermal molecular dynamics (J. Chem. Phys. 1990, 92, 673), is applied to the calculation of the infinite dilution activity coefficients, the ratio of pure component fugacities, and the ratio of Henry's constants of binary Lennard-Jones mixtures. An alternative coupling-parameter technique for the direct calculation of the infinite dilution quantities is also presented. Both these methods allow the calculation of individual contributions of any source of nonideality to the infinite dilution quantities, involve well-behaved charging integrands, and do not require the knowledge of pure component properties.