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To be concise, a list of the current features of the computer program is next: • Applicability to pure systems and binary mixtures of associating and nonassociating molecules – Fluid phase equilibria (two and three coexisting phases) and single phase properties (subcritical or supercritical) – Critical properties – Interfacial properties of planar interfaces • Models available – Reference fluid of LJ monomers and dimers with van der Waals one-fluid mixing rules and generalized Lorentz-Berthelot combining rules 20 Statistical Associating Fluid Theory (SAFT) – Several self-association and cross-association models with up to 4 association sites • Additional features – Parameters optimization to the given experimental data and calculation of deviations – Generation of isotherms, isobars and isopleths for equilibrium calculations in binary mixtures – Automatic search for appropriate initial values (guesses) for the determination of coexistence densities Some of the characteristics mentioned above had already been implemented into various old codes, each one having its own applicability.

The strong anisotropic physical interactions of the associating fluid are treated as chemical reactions with corresponding equilibrium constants. The main drawback of this theory lies in the arbitrary way in which the user decides which species are present. After a scheme is assumed, one has to determine the equilibrium constants and their temperature dependence. Unless one assumes that the mixture of complexes is an ideal solution, the activity coefficients of the species must be also estimated.

1 schematically depicts these approximations. In the first-order theory of Wertheim, the angle between bonding sites is not defined. Only the distance from the centre of the repulsive core and the short-range interaction potential of the bonding site must be specified. This means that the properties of the fluid will be independent of the angle between sites. Hence, the theory should be most accurate when the angle between the centre of the core and any two bonding sites on the molecule is close to π.

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