Estimation of the binary interaction parameter k of the PC-SAFT Equation of State based on pure component parameters using a QSPR method

Stavrou, Marina; Bardow, André; Groß, Joachim

doi:10.1016/j.fluid.2015.12.016

Cited by 22 publications

(17 citation statements)

References 64 publications

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“…Hydrogen bonding interactions are described with the association term, which introduces the association energy parameter ε AB and the association volume κ AB as pure component parameters. All parameters used in this study were taken from the literature. ,− The PCP-SAFT parameters and references used in this work are listed in the Supporting Information.…”

Section: Theoretical Backgroundmentioning

confidence: 99%

Pure Substance and Mixture Viscosities Based on Entropy Scaling and an Analytic Equation of State

Lötgering-Lin

Fischer

Hopp

et al. 2018

Ind. Eng. Chem. Res.

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149

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This study proposes a simple model for viscosities, based on entropy scaling, for real substances and mixtures. The residual entropy is calculated with the perturbed chain polar statistical associating fluid theory (PCP-SAFT). The model requires two or three pure component parameters, noting, however, that an entirely predictive group contribution approach as proposed in our previous work [Loetgering-Lin O.; Gross J. Ind. Eng. Chem. Res. 2015, 54, 7942−7952] gives also very good results. Overall, 140 real substances are considered with relative mean deviations from experimental data of about 5% (without excluding "outliers"). We performed molecular simulations for mixtures of simple model fluid in order to determine a suitable mixture model. A completely predictive approach for viscosities of real mixtures is thereby obtained. The model is evaluated for 566 mixtures with about 34,500 experimental data points of various complexity (i.e., nearly ideal systems as well as highly asymmetric mixtures). Mixtures of nonpolar substances and mixtures with at least one polar, but nonhydrogen-bonding component, are predicted very accurately with relative mean deviations of on average 6.2% (173 mixtures considered) and 5.3% (126 mixtures considered), respectively. Limitations of the model are found for mixtures with hydrogen-bonding (associating) components such as amines and alcohols, where deviations are systematically higher. Lastly, we present results of mixture viscosities using the purely predictive group contribution framework and find similar results for the predictive approach.

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Section: Theoretical Backgroundmentioning

confidence: 99%

Pure Substance and Mixture Viscosities Based on Entropy Scaling and an Analytic Equation of State

Lötgering-Lin

Fischer

Hopp

et al. 2018

Ind. Eng. Chem. Res.

Self Cite

149

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“…Typically, this parameter is obtained by adjustment using experimental data of properties involving components i and j such as vapour-liquid equilibrium properties, excess volumes of mixing, excess enthalpies of mixing 63,64 . Alternatively, one can use combining rules (CR); many such rules have been proposed 74,75 ; among these, adopting the combining rule (CR) of Hudson and McCoubrey 76 (and neglecting the minor differences in molecular ionisation potentials) leads to:…”

Section: Soft Matter Accepted Manuscriptmentioning

confidence: 99%

Continuum-scale modelling of polymer blends using the Cahn–Hilliard equation: transport and thermodynamics

et al. 2021

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“…One of the most widely used EoS belonging to this class is the perturbed-chain statistical associated fluid theory (PC-SAFT) proposed by Gross and Sadowski . In comparison to the well-developed semiempirical cubic EoS such as the Peng-Robinson, the PC-SAFT EoS not only gives comparable accuracy on the prediction of first-order thermodynamic derivative properties − but also severs as a more consistent framework on the prediction of second-order thermodynamic derivative properties and transportation properties. − Continuing efforts have been made that could improve the performance of the PC-SAFT EoS on refrigerants, such as (1) to increase the prediction accuracy using heterogeneous segmentation models, appropriate parameter fitting methods; (2) to enhance model generality by applying group contribution schemes and QSPR-based binary correlation parameter estimation methods; (3) to enrich refrigerant PC-SAFT parameter database; (4) to extend model application range by enabling predictions on more properties, such as solubility in lubricants, surface tension, and viscosity . The PC-SAFT EoS provides a consistent thermodynamic framework on accurate predictions of various properties with a very low dimension parameter space, which makes it promising to be combined with optimization-based CAMD methods. , …”

Section: Introductionmentioning

confidence: 99%

Integrated Working Fluids and Process Optimization for Refrigeration Systems Using Polar PC-SAFT

Wang

Chen

Zhu

2021

Ind. Eng. Chem. Res.

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A systematic approach for the integrated optimization of working fluids and refrigeration processes is developed. In particular, the polar perturbed-chain statistical associated fluid theory (PC-SAFT) equation-of-state (EoS) is adopted as a unified thermodynamic framework that enables accurate predictions of different key refrigerant properties with very few parameters. A polar PC-SAFT parameter database consisting of 39 commonly used refrigerants is built. A new correlation equation on ideal heat capacity using polar PC-SAFT parameters is developed based on the Lasso regression technique. Numerical aspects are highlighted for an efficient equation-oriented implementation of the polar PC-SAFT EoS. A modified branch-andbound procedure is proposed as an effective solution strategy for solving the mixed-integer nonlinear programming problem. The solution efficiency on single-and mixed-refrigerant optimizations is demonstrated based on a single cycle and an autocascade cycle refrigeration system, respectively.

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Estimation of the binary interaction parameter k of the PC-SAFT Equation of State based on pure component parameters using a QSPR method

Cited by 22 publications

References 64 publications

Pure Substance and Mixture Viscosities Based on Entropy Scaling and an Analytic Equation of State

Pure Substance and Mixture Viscosities Based on Entropy Scaling and an Analytic Equation of State

Continuum-scale modelling of polymer blends using the Cahn–Hilliard equation: transport and thermodynamics

Integrated Working Fluids and Process Optimization for Refrigeration Systems Using Polar PC-SAFT

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