This study continues a comprehensive comparison between the Critical Point-based Modified PC-SAFT (CP-PC-SAFT) and the Group Contribution Polar PC-SAFT (GC-PPC-SAFT). The predictive values of these approaches are enhanced by reducing their referring to the experimental pure compound data. The mixtures comprising aromatic and aliphatic alkanols, esters, ethers and ketones have been treated in the entirely predictive manner, without adjusting any binary parameters. The results indicate that both models under consideration are particularly accurate estimators of single phase liquid densities at high pressures, usually with slight superiority of GC-PPC-SAFT. Nevertheless the universality of CP-PC-SAFT could be considered as more advanced since this model yields accurate predictions also for sound velocities and compressibilities. In addition, the results indicate that GC-PPC-SAFT is often a superior estimator of phase equilibria in symmetric systems. At the same time, CP-PC-SAFT typically has a clear advantage in predicting the global phase behavior of asymmetric systems.

Implementation of GC-PPC-SAFT and CP-PC-SAFT for predicting thermodynamic properties of mixtures of weakly- and non-associated oxygenated compounds

The PR+COSMOSAC EOS has been shown to be able to utilize quantum mechanical calculation results to predict the thermodynamic properties and fluid phase equilibrium with the only input of molecular ...

Improvement to PR+COSMOSAC EOS for Predicting the Vapor Pressure of Nonelectrolyte Organic Solids and Liquids

Prediction of vapor-liquid and liquid-liquid equilibria at high pressures of 2-alkoxyethanol mixtures using PC-SAFT EoS

The modified group-contribution perturbed-chain statistical associating fluid theory (PC-SAFT) has been extended to model the phase equilibria of alcohols, branched alcohols, aromatic alcohols, and...

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

Group-Contribution SAFT Equations of State: A Review

Avoiding binary interaction parameters in the GC-PC-SAFT model with a parametrization based in VLE and IDAC data: n-Alkanes and 1-alkanols

Cubic equations of state combined with excess Gibbs energy predictive models (like UNIFAC) and equations of state based on applied statistical mechanics are among the main alternatives for phase equilibria prediction involving polar substances in wide temperature and pressure ranges. In this work, the predictive performances of the PC-SAFT with association contribution and Peng-Robinson (PR) combined with UNIFAC (Do) through mixing rules are compared. Binary and multi-component systems involving polar and non-polar substances were analyzed. Results were also compared to experimental data available in the literature. Results show a similar predictive performance for PC-SAFT with association and cubic equations combined with UNIFAC (Do) through mixing rules. Although PC-SAFT with association requires less parameters, it is more complex and requires more computation time.

https://www.scielo.br/pdf/bjce/v30n1/a09v30n1.pdf

Performance of predictive models in phase equilibria of complex associating systems : PC-Saft and CEoS/GE

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Avoiding binary interaction parameters in the GC-PC-SAFT model with a parametrization based in VLE and IDAC data: n-Alkanes and 1-alkanols

Performance of predictive models in phase equilibria of complex associating systems : PC-Saft and CEoS/GE