Correlation and prediction of liquid–liquid equilibria for alcohol/hydrocarbon mixtures using PC-SAFT equation of state at high pressure up to 150 MPa

Predicting the Phase Behavior of Alcohols, Aromatic Alcohols, and Their Mixtures Using the Modified Group-Contribution Perturbed-Chain Statistical Associating Fluid Theory

“…This conclusion has been also confirmed when studying the fluid-phase equilibira of methanol-/ethanolcontaining mixtures. 21 The choice of the association schema and a suitable parameter set selection are probably the key points that significantly affect the fluid phase equilibria computation of alcohol-containing mixtures.…”

“…The choice of the association schema (mainly 3B or 2B) may have a significant impact on phase equilibria computation results of mixtures. 5,21,37,38 As observed in previous works, liquid−liquid and vapor−liquid equilibria of methanol-/ethanol-containing mixtures were qualitatively and quantitatively modeled using the 2B schema 21 while explicitly accounting that the dipolar term does not improve the liquid−liquid prediction of such kind of mixtures. 26,39 However, the addition of the dipolar term was shown necessary to correctly represent the liquid−liquid equilibrium of acetic acid-3 or nitrile 4 containing mixtures where the polar force is significant.…”

“…mg-SAFT is a modification of the group-contribution approach that allows to compute the PC-SAFT EoS parameters . In previous works, mg-SAFT was successfully applied to model fluid phase behavior of nonpolar, polar, − and associative compounds − ,, and their mixtures. The equation of state coupled with the group contribution in this work is the original PC-SAFT EoS, which is expressed as a sum of hard-chain, dispersion, association, and dipolar contributions to the residual Helmholtz energy: …”

Application of Quantum Chemistry Insights to the Prediction of Phase Equilibria in Associating Systems

“…Monomer fraction and mixture data can also be considered when selecting association schemes and estimating parameters for associating components. If monomer fraction data are included in parameter regression, PC-SAFT and CPA have demonstrated satisfactory performance for simultaneously correlating monomer fraction, saturated liquid density, and vapor pressure data using a single set of parameters for each associating component. , Phase equilibrium calculations can be included directly in the parameterization procedure or used as a separate check to differentiate the best performing parameters when many equivalent options are available. , Liquid–liquid equilibrium prediction for mixtures of associating compounds with saturated hydrocarbons has proven to be a very stringent test …”

“…19,34 Phase equilibrium calculations can be included directly in the parameterization procedure or used as a separate check to differentiate the best performing parameters when many equivalent options are available. 35,36 Liquid−liquid equilibrium prediction for mixtures of associating compounds with saturated hydrocarbons has proven to be a very stringent test. 19 Another alternative is to estimate some model parameters a priori using quantum chemistry and adjust the remaining parameters to match experimental data.…”