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Assessment of the Perturbed Chain-Statistical Associating Fluid Theory Equation of State against a Benchmark Database of High-Quality Binary-System Data

Abstract : The perturbed chain-statistical associating fluid theory (PC-SAFT) equation of state (EoS) is applied, and its performance is assessed using a reliable free-to-access benchmark thermodynamic database developed by the authors. A total of 200 non-electrolytic binary systems are included in the database, which are divided into nine groups according to the associating character of the components, that is, their ability to be involved in a hydrogen bond. The properties based on which the assessment is performed include two-phase vapor–liquid and liquid–liquid equilibrium, three-phase vapor–liquid–liquid equilibrium, critical point, azeotropic point, enthalpy of mixing, and heat capacity of mixing data. A specific procedure for the calculation of deviations between model predictions and experimental data and for grading the thermodynamic model is applied based on a previously published proposed methodology. The PC-SAFT EoS is implemented with classical mixing rules, no induced association scheme, and no regressed binary interaction parameters. The results are discussed, and specific characteristics of model performance with respect to different families of mixtures are analyzed
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https://hal.univ-lorraine.fr/hal-03324894
Contributor : Jean-Noël Jaubert <>
Submitted on : Tuesday, August 24, 2021 - 10:59:54 AM
Last modification on : Wednesday, August 25, 2021 - 3:22:51 AM

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Ilias Nikolaidis, Romain Privat, Jean-Noël Jaubert, Ioannis Economou. Assessment of the Perturbed Chain-Statistical Associating Fluid Theory Equation of State against a Benchmark Database of High-Quality Binary-System Data. Industrial and engineering chemistry research, American Chemical Society, 2021, 60 (24), pp.8935-8946. ⟨10.1021/acs.iecr.1c01234⟩. ⟨hal-03324894⟩

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