Quantifying the effect of polarity on the behavior of mixtures of <scp><i>n</i>‐alkanes</scp> with dipolar solvents using polar <scp>soft‐</scp>statistical associating fluid theory (Polar soft‐SAFT)

Alkhatib, Ismail I.I.; Vega, Lourdes F.

doi:10.1002/aic.16649

Cited by 12 publications

(2 citation statements)

References 103 publications

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“…sPC-SAFT predictions for mixtures containing strong polar compounds require large binary interaction parameters (BIPs) to accurately represent the data. Therefore, several researchers have published work on accounting for these significant dipolar interactions explicitly. ,,− It follows that polar effects in the sPC-SAFT EoS can be described by adding a dipolar term in Helmholtz energy as follows …”

Section: Methodsmentioning

confidence: 99%

Isobaric Vapor–Liquid Equilibria Measurements and Thermodynamic Modeling for the Systems Containing 2-Butanone, C₃ Alcohols, and C₄ Esters: Part I─Binary Mixtures

et al. 2022

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In this first of two contributions, the complex interplay of polar and associating interactions is systematically investigated in the phase behavior of binary mixtures comprising linear structural isomers of short-chain (C 3 ) alcohols, C 4 esters, and 2-butanone. Isobaric vapor−liquid equilibrium (VLE) data were measured at a pressure of 1.013 bar for nine binary systems, that is, 1-propanol/2-butanone, 1-propanol/2-propanol, 1-propanol/ethyl acetate, 1-propanol/methyl propionate, 1-propanol/propyl formate, 2-butanone/2-propanol, 2-butanone/ethyl acetate, 2-butanone/ methyl propionate, and 2-butanone/propyl formate. The first six systems repeat measurements previously conducted by other authors, while the latter three constitute newly measured data and serve to fill current gaps in the reported literature. The sPC-SAFT equation of state was then utilized to predict the phase equilibria of the studied binary mixtures. Since these compounds exhibit strong polar, self-associating, and cross-associating (solvation) forces in their mixtures, the GV and JC polar terms were employed in the sPC-SAFT model to account for polarity effects. Furthermore, the so-called "N" scheme was used to assign an electron-donor association site to both the 2-butanone and C 4 ester molecules, thereby accounting for their cross-association with alcohol molecules. The newly measured data expand the global VLE database, while the modeling results show that the consideration of both polar and solvation effects improves the performance of the sPC-SAFT model for prediction of the VLE of the relevant binary mixtures. With the constituent binaries now measured and modeled, the investigation will be extended to ternary mixtures of the same species in Part II.

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Section: Methodsmentioning

confidence: 99%

Isobaric Vapor–Liquid Equilibria Measurements and Thermodynamic Modeling for the Systems Containing 2-Butanone, C₃ Alcohols, and C₄ Esters: Part I─Binary Mixtures

et al. 2022

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“…It was found that accurate correlation of data can be achieved by these models using a couple of temperaturedependent and system-specific binary adjustable parameters. More recently, Alkhatib et al 30 applied the polar soft-SAFT 31 EoS for modeling phase equilibria in binary systems of nalkanes and several dipolar compounds, including NMP. For the systems n-hexane−, n-heptane−, and n-octane−NMP, the same temperature-independent value of the binary adjustable parameter was used.…”

Section: ■ Introductionmentioning

confidence: 99%

Application of CP-PC-SAFT and PC-SAFT for Simultaneous Prediction of LLE and High-Pressure VLE with Universal k₁₂ Values in Systems of Gases and n-Alkanes with N-Methyl-2-pyrrolidone and Some Substituted Aromatic Compounds

Fredj Elias,

Polishuk

2024

Ind. Eng. Chem. Res.

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This study examines the accuracy of the simplest polarity-and association-neglecting forms of the critical point-based revision of perturbed chainstatistical association fluid theory (CP-PC-SAFT) predicting phase equilibria in the systems of N-methyl-2-pyrrolidone (NMP) with n-alkanes and nonpolar gases using the universal value of the binary parameter k 12 = 0.023. Previously, this value was obtained for the propane−phenol system, and its applicability for predicting phase equilibria in systems of various substituted aromatic and cyclic compounds by CP-PC-SAFT is assessed. It is found that this approach accurately predicts highpressure vapor−liquid ones (VLE) in the systems of NMP with nitrogen, methane, ethane, and carbon dioxide, slightly overestimates the solubility of argon in NMP, and overpredicts immiscibility in the systems of propane and n-butane. Additionally, despite some scattering, CP-PC-SAFT yields reliable predictions of the upper critical solution temperature (UCST) data in the systems of NMPheavier n-alkanes including n-hexadecane. It is also found that similar to the previously considered systems of substituted aromatic compounds, CP-PC-SAFT accurately estimates the compositions of the NMP-rich LLE phases but overpredicts the content of NMP in the n-alkane-rich ones. These results are compared with the predictions of PC-SAFT with various sets of pure compound parameters for NMP and the previously investigated substituted aromatic compounds. It appears that the lack of a standardized PC-SAFT parametrization scheme represents a significant obstacle to the implementation of this model to systems of different solvents with transferrable universal k 12 values. At the same time, PC-SAFT approaches that consider self-association may predict broader LLE phase splits. Incorporating LLE data into the parametrization procedures of such approaches can significantly improve accuracy at the expense of predictive capability.

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A novel approach for designing efficient and sustainable cooling cycles with low global warming potential refrigerants

Albà,

Alkhatib,

Llovell

et al. 2024

Applied Thermal Engineering

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Quantifying the effect of polarity on the behavior of mixtures of n‐alkanes with dipolar solvents using polar soft‐statistical associating fluid theory (Polar soft‐SAFT)

Cited by 12 publications

References 103 publications

Isobaric Vapor–Liquid Equilibria Measurements and Thermodynamic Modeling for the Systems Containing 2-Butanone, C₃ Alcohols, and C₄ Esters: Part I─Binary Mixtures

Isobaric Vapor–Liquid Equilibria Measurements and Thermodynamic Modeling for the Systems Containing 2-Butanone, C₃ Alcohols, and C₄ Esters: Part I─Binary Mixtures

Application of CP-PC-SAFT and PC-SAFT for Simultaneous Prediction of LLE and High-Pressure VLE with Universal k₁₂ Values in Systems of Gases and n-Alkanes with N-Methyl-2-pyrrolidone and Some Substituted Aromatic Compounds

A novel approach for designing efficient and sustainable cooling cycles with low global warming potential refrigerants

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Quantifying the effect of polarity on the behavior of mixtures of n‐alkanes with dipolar solvents using polar soft‐statistical associating fluid theory (Polar soft‐SAFT)

Cited by 12 publications

References 103 publications

Isobaric Vapor–Liquid Equilibria Measurements and Thermodynamic Modeling for the Systems Containing 2-Butanone, C3 Alcohols, and C4 Esters: Part I─Binary Mixtures

Isobaric Vapor–Liquid Equilibria Measurements and Thermodynamic Modeling for the Systems Containing 2-Butanone, C3 Alcohols, and C4 Esters: Part I─Binary Mixtures

Application of CP-PC-SAFT and PC-SAFT for Simultaneous Prediction of LLE and High-Pressure VLE with Universal k12 Values in Systems of Gases and n-Alkanes with N-Methyl-2-pyrrolidone and Some Substituted Aromatic Compounds

A novel approach for designing efficient and sustainable cooling cycles with low global warming potential refrigerants

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Product

Resources

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Isobaric Vapor–Liquid Equilibria Measurements and Thermodynamic Modeling for the Systems Containing 2-Butanone, C₃ Alcohols, and C₄ Esters: Part I─Binary Mixtures

Isobaric Vapor–Liquid Equilibria Measurements and Thermodynamic Modeling for the Systems Containing 2-Butanone, C₃ Alcohols, and C₄ Esters: Part I─Binary Mixtures

Application of CP-PC-SAFT and PC-SAFT for Simultaneous Prediction of LLE and High-Pressure VLE with Universal k₁₂ Values in Systems of Gases and n-Alkanes with N-Methyl-2-pyrrolidone and Some Substituted Aromatic Compounds