Use of ab initio interaction energies for the prediction of phase equilibria in the system nitrogen–ethane

Vapor−Liquid Equilibria Predictions for New Refrigerant Mixtures Based on Group Contribution Theory

“…The first are methods based on the interpolation or extrapolation of a given set of experimental thermodynamic data for the targeted systems. Empirical correlations and correlations based on corresponding states can be attributed to this approach. − Second are methods independent from experimental thermodynamic data for the given systems. − These predictions are obtained from molecular structure information only. Considering the wide variety of possible refrigerant mixtures and the limited availability of experimental data, predictive methods are often used.…”

A critical assessment on two predictive models of binary vapor–liquid equilibrium

“…The COSMO-RS method correctly predicted the existence of azeotropes and provided semi-quantitatively correct predictions of the composition at the azeotrope for the systems 1-propanol þ water, 2-propanol þ water, formic acid þ water, acetonitrile þ water, acetone þ chloroform, acetone þ methanol, chloroform þ methanol, and hexane þ methanol (Figs. 3,4,6,9,11,12,13,15). However, COSMO-RS failed to correctly predict the observed azeotrope in the ethanol þ water system (Fig.…”

“…The calculated interaction energies were subsequently used as the input parameters in various activity coefficient models. A similar approach was also used by Raabe and Koehler 12 to predict VLE for the nitrogen and ethane mixture with a cluster made of only two molecules. In all cases, the results of this method seemed to be in good agreement with the experimental data.…”

COSMO−RS Predictions in Chemical EngineeringA Study of the Applicability to Binary VLE

“…First attempts were published by Sum and Sandler 10 for polar components and by Raabe and Koehler for nonpolar components. 11 One of the first combinations of quantum chemical calculations, statistical thermodynamics, and multistage separation process calculations was done by Taylor et al in 2002. 12 They implemented the COSMO-RS model in the software package ChemSep and predicted column profiles.…”

“…Third, even today with rapidly increasing computer power, it is not possible to simulate several hundred molecules inside a box and calculate the interaction behavior by quantum methods. First attempts were published by Sum and Sandler 10 for polar components and by Raabe and Koehler for nonpolar components . One of the first combinations of quantum chemical calculations, statistical thermodynamics, and multistage separation process calculations was done by Taylor et al in 2002 …”