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Monte Carlo computer simulations have been performed to obtain the equation of state and internal energy of fluids with Mie n − m potentials, with m = 6 and n = 9, 12 and 15, for different supercritical temperatures and densities covering most of the fluid phase. These data have been used to test the performance of a third-order perturbation theory with the first three perturbation terms determined from computer simulation, giving rise to a very good agreement between theory and simulation. Next, the theory has been used to tune effective two-body Mie n − 6 potentials for the real fluids Ne, Ar, Kr, Xe and $\rm CH_4$ C H 4 at supercritical temperatures for wide range of densities and pressures. It has been shown that the theory is able to accurately fit the experimental data for the energy and pressure of these fluids within the temperature and density ranges considered. This theory might be useful to obtain the equation of state and the internal energy of real molecular fluids within the context of the SAFT-VR Mie theory. [ABSTRACT FROM AUTHOR]

Extensive Monte Carlo simulations have been performed to obtain the thermodynamic properties of binary square-well mixtures for different compositions, well depths, hard-core diameter ratios and temperatures. They are used in combination with a one-fluid theory based on perturbation theory to analyse the performance of several mixing rules proposed in the literature. A new density- and temperature-dependent mixing rule is proposed. The new mixing rule provides better agreement with simulations than those previously proposed, especially for very asymmetric mixtures. [ABSTRACT FROM AUTHOR]