An accurate prediction of phase behavior at conditions far and close to criticality cannot be accomplished by mean-field based theories that do not incorporate long-range density fluctuations. A treatment based on renormalization-group (RG) theory as developed by White and co-workers has proven to be very successful in improving the predictions of the critical region with different equations of...

In this work, the soft statistical associating fluid theory (soft-SAFT) equation of state (EoS) has been used to provide an accurate thermodynamic characterization of the pyridinium-based family of ionic liquids (ILs) with the bis(trifluoromethylsulfonyl)imide anion [NTf(2)](-). On the basis of recent molecular simulation studies for this family, a simple molecular model was proposed within the...

Nitriles are strong polar compounds showing a highly non-ideal behavior, which makes them challenging systems from a modeling point of view; in spite of this, accurate predictions for the vapor-liquid equilibria of these systems are needed, as some of them, like acetonitrile (CH3CN) and propionitrile (C2H5CN), play an important role as organic solvents in several industrial processes. This work...

Abstract The SAFT‐γ Mie model is a recent version of statistical associating fluid theory (SAFT), which uses group contribution approach to obtain high‐quality equation state. In this work, is, for the first time, extended ionic liquids (ILs). calculated values agree well with experimental data one‐component, binary and ternary systems that contain ILs, thus indicating versatility accuracy exte...

A new CO2/CH4 gas separation process is presented in this paper. Capture of CO2 from natural gas is carried out using an n-alkane solvent in a conventional physical absorption process. A methodology to find optimal process condition and solvent has been developed using an advanced equation of state (SAFT-VR), process modelling-optimisation software (gPROMS), and detailed process cost estimation...

We propose a density-functional theory (DFT) describing inhomogeneous polymer-carbon dioxide mixtures based on a perturbed-chain statistical associating fluid theory equation of state (PC-SAFT EOS). The weight density functions from fundamental measure theory are used to extend the bulk excess Helmholtz free energy to the inhomogeneous case. The additional long-range dispersion contributions ar...

The SAFT-VR equation of state is combined with a semi-continuous thermodynamic approach to model several synthetic and crude oil systems. In our approach, the oil fractions are defined by a continuous distribution that is then represented as discrete pseudo-components using the Gaussian quadrature method. The SAFT-VR parameters for the pseudo-components are obtained from simple linear relations...