Accounting for cross-association in nonself-associating species using SAFT-VR Mie: Application to mixtures with esters

Smith, Sonja A. M.; Schwarz, Cara E.; Burger, Andries J.; Cripwell, Jamie T.

doi:10.1016/j.fluid.2023.113775

Cited by 4 publications

(7 citation statements)

References 99 publications

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“…The successes and limitations of SAFT are discussed in many good review articles. − In this contribution, we chose to work with two versions of SAFT: PC-SAFT, − which has been used to describe the properties of a wide range of systems, including polymers, , biofuels, , and pharmaceuticals; , SAFT-VR Mie, − which is a more advanced version of SAFT than PC-SAFT. SAFT-VR Mie has been used to describe the properties of, among others, hydrocarbons, − flue gas components, − and associating molecules. − …”

Section: Thermodynamic Modeling With Saft Modelsmentioning

confidence: 99%

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Investigation of the Low-Pressure Phase Behavior and SAFT Modeling of 1-Alcohol and n-Alkane Binary Systems

du Plessis,

Smith,

Latsky-Galloway

et al. 2023

J. Chem. Eng. Data

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The low-pressure phase behavior of 1-alcohol + n-alkane systems is investigated by considering trends in the experimental data and the ability of SAFT models to predict the data. Data for four new isobaric binary 1-alcohol + n-alkane systems at 40 kPa are presented in this study, including 1-heptanol + n-octane, 1-octanol + n-nonane, 1-nonanol + n-decane, and 1-decanol + n-undecane. These systems were not azeotropic, although positive deviations from ideality were observed. The C n OH + C n+1 data were compared to the previously measured data for the C n OH + C n+2 , C n OH + C n+3 , and C n OH + C n+4 systems, and trends and observations were elucidated. It was concluded that the azeotropic composition could be predicted for other systems not considered in these studies based on the available data. Finally, the modeling of the available n-alkane and 1-alcohol data was considered using the PC-SAFT and SAFT-VR-Mie models, and SAFT-VR-Mie consistently outperformed PC-SAFT.

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Section: Thermodynamic Modeling With Saft Modelsmentioning

confidence: 99%

“…SAFT-VR Mie, − which is a more advanced version of SAFT than PC-SAFT. SAFT-VR Mie has been used to describe the properties of, among others, hydrocarbons, − flue gas components, − and associating molecules. − …”

Section: Thermodynamic Modeling With Saft Modelsmentioning

confidence: 99%

Investigation of the Low-Pressure Phase Behavior and SAFT Modeling of 1-Alcohol and n-Alkane Binary Systems

du Plessis,

Smith,

Latsky-Galloway

et al. 2023

J. Chem. Eng. Data

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“…However, the association contribution in SAFT models is fully capable of capturing this effect of so-called induced association. [28,29,30,31,32] Ketones can be parametrized with n A i = 0 (no hydrogen-bond-donor site) and n B i = 1 (one hydrogen-bond-acceptor site). Then, Wertheim's theory of association correctly accounts for the Helmholtz energy contribution in the ketone/alcohol mixture that vanishes for the pure ketone.…”

Section: Pc-saft Equation Of Statementioning

confidence: 99%

Modeling mixtures with PC-SAFT: Insights from large-scale parametrization and group-contribution method for binary interaction parameters

Rehner,

Bardow,

Gross

2023

Preprint

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Vapor/liquid equilibria of mixtures are of utmost importance in the design of chemical processes. Because of the combinatorial complexity of mixtures, the available experimental data is small when considering the large molecular space. To fill this knowledge gap, molecular equations of state like PC-SAFT show promise due to their explicit consideration of intermolecular interactions that can be transferred to mixtures. In this work, we comprehensively assess and exploit PC-SAFT for modeling phase equilibria of mixtures. First, we provide binary interaction parameters for 7861 binary systems for which pure-component parameters and experimental data are available. Bubble and dew point pressures are described with a median deviation of 2.3%. Secondly, we adjust a matrix of binary group/group interaction parameters for the homosegmented and heterosegmented group-contribution (GC) methods for PC-SAFT. Amongst 1389 mixtures that can be described with the GC methods, the median deviation in bubble and dew point pressures are 6.4% for the homosegmented approach and 5.1% for the heterosegmented approach. The detailed analysis shows the importance of hydrogen bonds in mixtures of non-self-associating components with self-associating components. The parametrization is only possible by introducing a fast numerical method to calculate the derivative of bubble and dew point pressures with respect to model parameters.

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“…If this interaction is not accounted for explicitly in the equation of state, the only remedy is a large negative binary interaction parameter k ij . However, the association contribution in SAFT models is fully capable of capturing this effect of so-called induced association [28][29][30][31][32].…”

Section: Pcp-saft Equation Of Statementioning

confidence: 99%

“…Although not explicitly considered by Wertheim initially, the framework is flexible enough to capture the so-called induced association between molecules [28]. Including the induced association in the model significantly improves the description of binary mixtures as shown by Cripwell et al [29], Marshall and Bokis [30], and more recently by Nikolaidis et al [31] and Smith et al [32].…”

Section: Introductionmentioning

confidence: 99%

Modeling Mixtures with PCP-SAFT: Insights from Large-Scale Parametrization and Group-Contribution Method for Binary Interaction Parameters

Rehner,

Bardow,

Gross

2023

Int J Thermophys

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Vapor/liquid equilibria of mixtures are of utmost importance in the design of chemical processes. Because of the combinatorial complexity of mixtures, the available experimental data are small when considering the large molecular space. To fill this knowledge gap, molecular equations of state like PCP-SAFT show promise due to their explicit consideration of intermolecular interactions that can be transferred to mixtures. In this work, we comprehensively assess and exploit PCP-SAFT for modeling phase equilibria of mixtures. First, we provide binary interaction parameters for 7861 binary systems for which pure-component parameters and experimental data are available. Bubble and dew point pressures are described with a median deviation of 2.3 %. Secondly, we adjust a matrix of binary group/group interaction parameters for the homosegmented and heterosegmented group-contribution (GC) methods for PCP-SAFT. Among 1389 mixtures that can be described with the GC methods, the median deviation in bubble and dew point pressures are 6.4 % for the homosegmented approach and 5.1 % for the heterosegmented approach. The detailed analysis shows the importance of hydrogen bonds in mixtures of non-self-associating components with self-associating components. The parametrization is only possible by introducing a fast numerical method to calculate the derivative of bubble and dew point pressures with respect to arbitrarily many model parameters. The approach leverages reverse mode automatic differentiation (backpropagation), the same method used in machine learning to regress millions of model parameters to large datasets.

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Accounting for cross-association in nonself-associating species using SAFT-VR Mie: Application to mixtures with esters

Cited by 4 publications

References 99 publications

Investigation of the Low-Pressure Phase Behavior and SAFT Modeling of 1-Alcohol and n-Alkane Binary Systems

Investigation of the Low-Pressure Phase Behavior and SAFT Modeling of 1-Alcohol and n-Alkane Binary Systems

Modeling mixtures with PC-SAFT: Insights from large-scale parametrization and group-contribution method for binary interaction parameters

Modeling Mixtures with PCP-SAFT: Insights from Large-Scale Parametrization and Group-Contribution Method for Binary Interaction Parameters

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