Modeling binary mixtures of n-alkanes and water using PC-SAFT

Haarmann, Niklas; Enders, Sabine; Sadowski, Gabriele

doi:10.1016/j.fluid.2017.11.015

Cited by 34 publications

(61 citation statements)

References 49 publications

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“…23 While the transfer contribution of the original model increases continuously with temperature, the transfer contribution computed with PC-SAFT exhibits a minimum which is connected to the solubility minimum of noctane in water at T = 318 K. 55 The reason for this minimum in the solubility is still controversially discussed in the literature. 55,80,81 This minimum can also be found in the solubility of other compounds than n-alkanes in water. 56,57 Moreover, all of these minima can be correctly modeled using PC-SAFT.…”

Section: Resultsmentioning

confidence: 99%

“…PC-SAFT could already be successfully used within the DGT framework for a large variety of systems. − The agreement of the calculated interfacial tension with the experimental data strongly depends on the agreement of the calculated LLE with the experimental data. The challenges related to the correct modeling of these LLEs were discussed in great detail by Haarmann et al Using a temperature-dependent binary interaction parameter allowed them to correctly describe the mutual solubilities of hydrocarbons and water including the aqueous-solubility minima for hydrocarbons ranging from n -pentane to n -undecane. The binary interaction parameter can be correlated to the carbon number of the hydrocarbon, which permits the calculation of the thermodynamic behavior of all members of the homologues series in the range from 5 to 11.…”

Section: Introductionmentioning

confidence: 99%

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Application of PC-SAFT and DGT for the Prediction of Self-Assembly

Reinhardt¹,

Haarmann

Sadowski

et al. 2020

J. Chem. Eng. Data

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The self-assembly of a surfactant in water is a complex procedure. The classical thermodynamic model for aqueous solutions of a nonionic surfactant, originally developed by Nagarajan and Ruckenstein, includes four contributions for aqueous solutions of a nonionic surfactant. These contributions were calculated using correlations based on experimental data, which were available at that time. The most important contribution is the so-called transfer term for modeling the hydrophobic effect. In this work, we first suggest replacing the original term based on experimental vapor–liquid equilibrium data by the n-alkane activity coefficient at infinite dilution in water calculated with PC-SAFT. The second term in the original model describes the newly formed interface during the self-assembly. This contribution requires the interfacial tension of n-alkane + water mixtures, which was originally calculated using combining rules based on the surface tensions of pure water and pure n-alkane. The second new suggestion of this work is to replace this combining rule by the interfacial tension of n-alkane + water mixtures obtained from PC-SAFT combined with the density gradient theory. The impact of these modifications on the predicted physical properties of surfactant solutions is studied for aqueous solutions of n-octyl-β-d-glucopyranoside (C8G1) as a representative surfactant for the family of sugar surfactants.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Application of PC-SAFT and DGT for the Prediction of Self-Assembly

Reinhardt¹,

Haarmann

Sadowski

et al. 2020

J. Chem. Eng. Data

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“…However, these predicted minima did not quantitatively agree with recommended values, the representation of the other data points was not satisfactory, and these predictions cannot be regarded as qualitative. An exception is the successful application of the PC-SAFT to binary mixtures of n-alkanes and water as reported by Haarmann et al [18].…”

Section: Introductionmentioning

confidence: 98%

“…A brief overview of the different methods (e.g., different versions of the SAFT equation) can be found in the works of Gupte and Danner [5], Vega et al [15], Oracz and Góral [3], Safamirzaei and Modarress [19], Oliveira et al [13], or Haarmann et al [18] cited above.…”

Section: Introductionmentioning

confidence: 99%

Predicted Mutual Solubilities in Water + C5-C12 Hydrocarbon Systems. Results at 298 K

Góral

Oracz

2021

ChemEngineering

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Mutual solubilities of water with n-alkanes, cycloalkanes, iso-alkanes (branched alkanes), alkenes, alkynes, alkadienes, and alkylbenzenes were calculated at 298 K for 153 systems not yet measured. Recommended data for 64 systems reported in the literature were compared with the predicted values. The solubility of the hydrocarbons in water was calculated with a thermodynamically based equation, which depends on specific properties of the hydrocarbon. The concentration in the second coexisting liquid phase (water in hydrocarbon) was calculated using liquid-liquid equilibrium with an equation of state, which takes into account the self-association of water and co-association of water with π-bonds of the hydrocarbons.

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“…The magnitude of prediction errors varied significantly across the three phases, with low errors (typically <2%) for the main components in each phases up to very large errors (~350%) for trace components (such as H2O in the HC-rich phase). Other interesting/relevant applications of (s)PC-SAFT include: prediction of natural gas and gas condensate dew points and liquid drop out [35,36], hydrate fluid-phase equilibria modelling [37], modelling of n-alkanes and water mixtures [38], and LLE of petroleum fluids [39].…”

Section: Introductionmentioning

confidence: 99%

High-pressure experimental vapour-liquid-liquid equilibrium measurements and modelling for natural gas processing: Equipment validation, and the system CH4+nC6H14+H2O

Kruger

Varsos

Kontogeorgis

et al. 2019

Fluid Phase Equilibria

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Modeling binary mixtures of n-alkanes and water using PC-SAFT

Cited by 34 publications

References 49 publications

Application of PC-SAFT and DGT for the Prediction of Self-Assembly

Application of PC-SAFT and DGT for the Prediction of Self-Assembly

Predicted Mutual Solubilities in Water + C5-C12 Hydrocarbon Systems. Results at 298 K

High-pressure experimental vapour-liquid-liquid equilibrium measurements and modelling for natural gas processing: Equipment validation, and the system CH4+nC6H14+H2O

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