The group contribution method (GC) versus the critical point-based approach (CP): Predicting thermodynamic properties of weakly- and non-associated oxygenated compounds by GC-PPC-SAFT and CP-PC-SAFT

Lubarsky, Helena; Polishuk, Ilya; NguyenHuynh, Dong

doi:10.1016/j.supflu.2015.12.007

Cited by 39 publications

(35 citation statements)

References 86 publications

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“…Although incorporating Eqs. significantly improves its results, it is still impossible to attain the over‐all accuracy in comparison the previously considered compounds . In particular, the model is unable to reproduce the irregular behavior of the auxiliary thermodynamic properties of water at the low temperatures.…”

Section: Theorymentioning

confidence: 99%

“…7-9 significantly improves its results, it is still impossible to attain the over-all accuracy in comparison the previously considered compounds. [31][32][33][34][35][36][37][38] In particular, the model is unable to reproduce the irregular behavior of the auxiliary thermodynamic properties of water at the low temperatures. Figure 1 depicts the results for densities, sound velocities and heat capacities in wide range of conditions up to 1273 K and 10,000 bar.…”

Section: Theorymentioning

confidence: 99%

“…In the previous studies [31][32][33][34][35][36][37][38] CP-PC-SAFT has been implemented to the systems of weakly-and non-associated compounds, while neglecting the associating and the polar intermolecular interactions. Obviously, in the case of aqueous systems such an approach cannot yield accurate results.…”

Section: Theorymentioning

confidence: 99%

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Predicting phase behavior in aqueous systems without fitting binary parameters I: CP‐PC‐SAFT EOS, aromatic compounds

2017

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This study examines an accuracy of CP‐PC‐SAFT attached by the 4C cross‐association scheme and zero values of binary parameters in predicting the high temperature‐high pressure phase behavior in aqueous systems of aromatic compounds containing one and two benzoic rings, CO2 and cis‐decalin. In spite of the noteworthy complexity of these systems and the entirely predictive nature of the current approach, it correctly predicts the topology of phase behavior and typically yields the quantitatively accurate estimations of critical loci and the hydrocarbon–rich liquid phases in wide range of conditions. The available single phase volumetric data are also predicted accurately. Unfortunately, it is not a case of the water–rich phases exhibiting very small hydrocarbon concentrations. Nevertheless, the model is still capable of capturing the solubility minima characteristic for these phases around the room temperature. Predictions of the recent version of Simplified PC‐SAFT proposed by Liang et al. (2014) are also discussed. © 2017 American Institute of Chemical Engineers AIChE J, 63: 4124–4135, 2017

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Section: Theorymentioning

confidence: 99%

Section: Theorymentioning

confidence: 99%

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Predicting phase behavior in aqueous systems without fitting binary parameters I: CP‐PC‐SAFT EOS, aromatic compounds

2017

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“…Development of CP‐PC‐SAFT and its implementations to various systems have been described in great details in the previous studies . Therefore the current discussion is restricted to the mean features of this model and its major differences from sPC‐SAFT …”

Section: Theorymentioning

confidence: 99%

Predicting phase behavior in aqueous systems without fitting binary parameters II: Gases and non‐aromatic hydrocarbons

2017

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This investigation continues a series of studies evaluating the capability of the recently proposed CP‐PC‐SAFT and sPC‐SAFT of Liang et al. to estimate the thermodynamic properties of aqueous systems in the entirely predictive manner. Similarly to the previously considered systems, CP‐PC‐SAFT remains a realistic estimator of the available data on critical loci, high pressure‐high temperature phase equilibria and volumetric properties also in the cases of non‐polar gases and non‐aromatic hydrocarbons from argon and nitrogen till n‐eicosane and squalene while keeping zero values of binary parameters. Nevertheless, such application of the model poses certain unavoidable compromises on its accuracy. Inter alia, CP‐PC‐SAFT is a particularly inaccurate estimator of the water‐rich liquid phases away from the critical points. sPC‐SAFT predicts these data in a more reliable manner. Moreover, its predictive capability goes beyond the liquid phases and it exhibits a remarkable accuracy in forecasting various phase equilibria below the critical point of water. © 2017 American Institute of Chemical Engineers AIChE J, 2017

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“…15 Nevertheless, it should be emphasized again that, as stated by the authors, the used Cp data may have significant uncertainties, thus a precise comparison of models may be difficult. 22,30 In order to describe the properties of ionic liquids, a generalized version of SAFT + Cubic were developed and used by Polishuk. 27 With the parameters only obtained by two density data, very impressive performance of the model can be observed, and the values of AAD for all investigated properties are lower than 3.1%.…”

Section: Other Eosmentioning

confidence: 99%

Heat Capacities of Fluids: The Performance of Various Equations of State

Zhu

Liu

et al. 2020

J. Chem. Eng. Data

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Heat capacities are fundamental properties of fluids for heat transfer applications.Accurate data can be generally obtained by experimental methods, which are usually expensive, difficult and time-consuming. In terms of the calculations of heat capacities, many models have been proposed in literature. Equations of state represent one of the most promising methods, but their performance has not been systematically studied and extensively reviewed. In this work, calculations and performance of various equations of state for heat capacities are reviewed, and the different contributions to heat capacities are also discussed. The accuracy of the calculated heat capacities, as presented in literature, is also compared for some specific compounds, and the effects of different parametrization strategies as well as association schemes are analyzed. Finally, calculations for both associating and non-associating compounds are performed using two association models, Cubic Plus Association and Perturbed-Chain Statistical Associating Fluid Theory equations of state, for a wide range of compounds for which the heat capacity results from literature are available.

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The group contribution method (GC) versus the critical point-based approach (CP): Predicting thermodynamic properties of weakly- and non-associated oxygenated compounds by GC-PPC-SAFT and CP-PC-SAFT

Cited by 39 publications

References 86 publications

Predicting phase behavior in aqueous systems without fitting binary parameters I: CP‐PC‐SAFT EOS, aromatic compounds

Predicting phase behavior in aqueous systems without fitting binary parameters I: CP‐PC‐SAFT EOS, aromatic compounds

Predicting phase behavior in aqueous systems without fitting binary parameters II: Gases and non‐aromatic hydrocarbons

Heat Capacities of Fluids: The Performance of Various Equations of State

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