New modified PC-SAFT pure component parameters for accurate VLE and critical phenomena description

Anoune, Imad; Mimoune, Zoubeyr; Madani, Hakim; Merzougui, Abdelkrim

doi:10.1016/j.fluid.2020.112916

Cited by 18 publications

(19 citation statements)

References 57 publications

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“…In the cases of other systems both models yield particularly similar predictions for the subcritical VLE, while CS-SAFT-VR-Mie tends to overestimate the supercritical data and CP-PC-SAFT tends to underestimate them. At the same time, the results of CP-PC-SAFT in the supercritical range are typically less accurate and they seem to be pretty similar to some predictions of the PC-SAFT newly parametrized at the pure compound critical points by Anoune et al…”

Section: Resultsmentioning

confidence: 52%

“…One of the possible solutions to this problem is the sophisticated cross-over approach implemented to certain halocarbons and their mixtures by Kiselev and Ely . More recently, Anoune et al suggested incorporating the experimental T c and P c values of several compounds, including some halocarbons, in their innovative procedure for fitting the substance-specific parameters of PC-SAFT. Expectedly, , this approach results in substantial underestimation of the liquid phase densities.…”

Section: Introductionmentioning

confidence: 99%

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Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting Thermodynamic Properties of C₁–C₃ Halocarbon Systems. I. Pure Compounds and Mixtures with Nonassociating Compounds

Polishuk

Chiko

Cea-Klapp

et al. 2021

Ind. Eng. Chem. Res.

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This study compares the estimations of two predictive approaches, namely, CP-PC-SAFT and CS-SAFT-VR-Mie for vapor pressures, saturated and high-pressure densities, sound velocities, isobaric and isochoric heat capacities of 17 representative substituted fluoro- and chloromethanes, ethanes, ethenes, propanes, and propenes, whose data are available under a wide range of conditions. Predictions of vapor–liquid equilibria (VLE) in their binary systems comprising inter alia carbon dioxide, hydrocarbons, and light gas systems with k 12 = 0 are considered as well. These models do not incorporate associative and polar interactions, which allows parametrization based on the particularly limited amount of literature data. It is demonstrated that although the overall accuracies of the considered approaches are reasonably good, each of them has their advantages and disadvantages. For example, SAFT-VR-Mie typically predicts more accurately some VLE in the symmetric systems, while CP-PC-SAFT is advantageous in estimating phase behavior of the asymmetric ones. Both models can be applied for preliminary estimation of unavailable halocarbon data for which each of them exhibits a relative superiority. In addition to this, it is demonstrated that SAFT-VR-Mie attached by square gradient theory with predictive correlation for influence parameters accurately estimates surface tensions of the considered compounds.

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Section: Resultsmentioning

confidence: 52%

Section: Introductionmentioning

confidence: 99%

Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting Thermodynamic Properties of C₁–C₃ Halocarbon Systems. I. Pure Compounds and Mixtures with Nonassociating Compounds

Polishuk

Chiko

Cea-Klapp

et al. 2021

Ind. Eng. Chem. Res.

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“…Calculations using the PC-SAFT EOS require the input of three parameters being m , the number of segments per chain molecule, σ, the segment diameter, and ε/ k b , the depth pair potential divided by the Boltzmann constant k b . In this study, m , σ, and ε/ k b for R-32, R-1234yf, and R-1234ze(E) reported by Anoune et al are used, which provide more reliable vapor–liquid equilibrium and critical point calculations for nonassociating compounds. However, no studies that report R-1132a parameters are available in the literature.…”

Section: Resultsmentioning

confidence: 99%

“…Anoune et al report correlations to obtain PC-SAFT parameters given by eqs – which only require inputs of the critical temperature, T c , critical pressure, p c , and acentric factor, ω, to obtain m , σ, and ε/ k . Therefore, relationships given by eqs – reported by Anoune et al are used to estimate PC-SAFT parameters for R-1132a. PC-SAFT parameters used in this study are listed in Table along with each pure component critical temperature, critical pressure, acentric factor, and molecular weight.…”

Section: Resultsmentioning

confidence: 99%

“…In addition, the data reported in this study are modeled using the perturbed-chain statistical associating fluid theory (PC-SAFT) EOS to provide interim models based on the data obtained in this study. The PC-SAFT parameters selected for this study are those reported by Anoune et al, which are shown to provide a more accurate description of VLE and critical properties. Additionally, Anoune et al provide a correlation that allows for the calculation of PC-SAFT parameters for less studied molecules such as R-1132a, which only requires critical temperature, critical pressure, and acentric factor as inputs.…”

Section: Introductionmentioning

confidence: 99%

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Bubble Point Measurements of Three Binary Mixtures of Refrigerants: R-32/1234yf, R-32/1234ze(E), and R-1132a/1234yf

Outcalt

Rowane

2022

J. Chem. Eng. Data

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Bubble point pressures of three binary mixtures at two compositions each have been measured utilizing a static method. The mixtures studied were difluoromethane + 2,3,3,3-tetrafluoroprop-1-ene (R-32/1234yf), difluoromethane + (E)-1,3,3,3-tetrafluoroprop-1-ene (R-32/1234ze(E)), and 1,1-difluoroethene + 2,3,3,3-tetrafluoroprop-1ene (R-1132a/1234yf). For all of the mixtures, the minimum temperature measured was 270 K. The maximum temperatures measured for the R-32/1234ze(E), R-32/1234yf, and R-1132a/ 1234yf mixtures were 360, 345, and 325 K, respectively. A total of 100 bubble point pressures are reported and compared to available literature data relative to the REFPROP database. Lemmon, E. W.et al.

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Application of volume‐translated rescaled perturbed‐chain statistical associating fluid theory equation of state to pure compounds using an expansive experimental database

Shi,

Wu,

Liu

et al. 2024

AIChE Journal

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The performance of the perturbed‐chain statistical associating fluid theory‐type equations of state (PC‐SAFT‐type EOSs) is compromised in predicting properties of pure compounds in the critical region. In our previous research, we introduced an improved volume‐translated rescaled PC‐SAFT EOS (VTR‐PC‐SAFT EOS) by incorporating a dimensionless distance‐function. Such VTR‐PC‐SAFT EOS is built based on a critical point‐based PC‐SAFT EOS that can reproduce the critical temperature, critical pressure, and critical molar volume of pure compounds. VTR‐PC‐SAFT EOS is found to significantly improve the accuracy of phase behavior predictions in both critical and noncritical regions for pure compounds. In this study, we assess the performance of VTR‐PC‐SAFT EOS in reproducing the critical and noncritical properties of 251 pure compounds, encompassing 20 distinct chemical species. The testing results indicate that, compared to the other three PC‐SAFT‐type EOSs, the VTR‐PC‐SAFT EOS can consistently provide more accurate representations of critical and noncritical properties of 251 pure compounds.

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New modified PC-SAFT pure component parameters for accurate VLE and critical phenomena description

Cited by 18 publications

References 57 publications

Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting Thermodynamic Properties of C₁–C₃ Halocarbon Systems. I. Pure Compounds and Mixtures with Nonassociating Compounds

Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting Thermodynamic Properties of C₁–C₃ Halocarbon Systems. I. Pure Compounds and Mixtures with Nonassociating Compounds

Bubble Point Measurements of Three Binary Mixtures of Refrigerants: R-32/1234yf, R-32/1234ze(E), and R-1132a/1234yf

Application of volume‐translated rescaled perturbed‐chain statistical associating fluid theory equation of state to pure compounds using an expansive experimental database

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New modified PC-SAFT pure component parameters for accurate VLE and critical phenomena description

Cited by 18 publications

References 57 publications

Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting Thermodynamic Properties of C1–C3 Halocarbon Systems. I. Pure Compounds and Mixtures with Nonassociating Compounds

Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting Thermodynamic Properties of C1–C3 Halocarbon Systems. I. Pure Compounds and Mixtures with Nonassociating Compounds

Bubble Point Measurements of Three Binary Mixtures of Refrigerants: R-32/1234yf, R-32/1234ze(E), and R-1132a/1234yf

Application of volume‐translated rescaled perturbed‐chain statistical associating fluid theory equation of state to pure compounds using an expansive experimental database

Contact Info

Product

Resources

About

Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting Thermodynamic Properties of C₁–C₃ Halocarbon Systems. I. Pure Compounds and Mixtures with Nonassociating Compounds

Implementation of CP-PC-SAFT and CS-SAFT-VR-Mie for Predicting Thermodynamic Properties of C₁–C₃ Halocarbon Systems. I. Pure Compounds and Mixtures with Nonassociating Compounds