Modeling Phase Equilibrium of H2 + n-Alkane and CO2 + n-Alkane Binary Mixtures Using a Group Contribution Statistical Association Fluid Theory Equation of State (GC−SAFT−EOS) with a kij Group Contribution Method

Thi, Chi Le; Tamouza, Sofiane; Passarello, Jean-Philippe; Tobaly, Pascal; Hemptinne†, J-Charles de

doi:10.1021/ie060424n

Cited by 73 publications

(46 citation statements)

References 21 publications

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“…The parameters of CO and O 2 had been obtained by fitting to liquid densities and vapor-pressure data [27,36]. The parameters of H 2 were determined together with the binary adjustable parameters via the simultaneous regression of only a mixture of VLE data of H 2 + alkane (C 3 , C 7 , C 10 and C 20 ) systems [48]. Pure VLE data for H 2 were excluded from the regressed database, because they correspond to a very low temperature (<33 K), i.e., where the ortho/para ratio of H 2 is very different from that of the conditions of interest for industrial purposes [48].…”

Section: Modeling Strategy and Model Parametersmentioning

confidence: 99%

“…The parameters of H 2 were determined together with the binary adjustable parameters via the simultaneous regression of only a mixture of VLE data of H 2 + alkane (C 3 , C 7 , C 10 and C 20 ) systems [48]. Pure VLE data for H 2 were excluded from the regressed database, because they correspond to a very low temperature (<33 K), i.e., where the ortho/para ratio of H 2 is very different from that of the conditions of interest for industrial purposes [48]. As suggested in the work by Tang and Gross [37], H 2 S was modeled as an associative molecule without polar interactions.…”

Section: Modeling Strategy and Model Parametersmentioning

confidence: 99%

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Modeling imidazolium-based ionic liquids with ePC-SAFT. Part II. Application to H2S and synthesis-gas components

Held

Sadowski

2014

Fluid Phase Equilibria

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a b s t r a c t ePC-SAFT was used to model the gas solubility in ionic liquids (ILs) ] (n = 2, 4, 6 and 8). For the ePC-SAFT modeling, each IL was considered to be completely dissociated into a cation and an anion. Each ion was modeled as a non-spherical species exerting repulsive, dispersive and Coulomb forces. CO, H 2 and O 2 were modeled as non-spherical molecules exerting repulsive and dispersive forces, and H 2 S was modeled as a non-spherical, associating molecule. ePC-SAFT reasonably predicts the gas solubility in the considered gas/IL mixtures. In order to describe the experimental gas solubilities quantitatively in a broad temperature and pressure range, one ion-specific binary interaction parameter between the IL-anion and the gas was applied, which was allowed to depend linearly on temperature.

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Section: Modeling Strategy and Model Parametersmentioning

confidence: 99%

Section: Modeling Strategy and Model Parametersmentioning

confidence: 99%

Modeling imidazolium-based ionic liquids with ePC-SAFT. Part II. Application to H2S and synthesis-gas components

Held

Sadowski

2014

Fluid Phase Equilibria

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“…More recently, molecular models, such as SAFT (Statistical Association Fluid Theory), have been used with success on this problem (Florusse et al, 2003;Le Thi et al, 2006;Tran et al, 2009). In a similar way as what is conventionally done in molecular simulation techniques (Ferrando and Ungerer, 2007), a group-contribution type approach is proposed.…”

Section: Molecular Weight Suggests a Simple Improvement To The Modelmentioning

confidence: 99%

Improving the Modeling of Hydrogen Solubility in Heavy Oil Cuts Using an Augmented Grayson Streed (AGS) Approach

Torres

Hemptinne

Мачин

2013

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

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est souvent préconisée dans l'industrie pour calculer la solubilité de l'hydrogène dans des coupes pétrolières. Il se fait cependant que sa précision se dégrade rapidement pour les coupes lourdes. Une amélioration est proposée dans ce travail, basée sur l'ajout d'un terme de Flory dans le calcul du coefficient d'activité. L'étude de la solubilité de l'hydrogène dans les n-alcanes du n-C 7 au n-C 36 fait apparaître que la constante de Henry diminue avec la masse molaire. L'analyse de ce comportement suggère la présence d'une déviation entropique à l'idéalité non prise en compte dans le modèle des solutions régulières. L'utilisation d'une correction de Flory permet de garder l'aspect prédictif du modèle. Elle nécessite néanmoins un nouveau calage de certains paramètres de la corrélation d'origine pour l'hydrogène. Le modèle qui résulte se comporte mieux pour les composés lourds et aromatiques. La qualité du nouveau modèle de Grayson Streed Augmenté (GSA) est évaluée sur des données de solubilité d'hydrogène dans des coupes pétrolières issues de Cai et al. [Cai H.Y. et al. (2001) Fuel 80, 1055-1063 ainsi que Lin et al. [Lin H.M. et al. (1981) Ind. Eng. Chem. Process Des. Dev. 20, 2, 253-256]. L'importance de la caractérisation de ces coupes est mise en avant. Une analyse de sensibilité montre qu'une perturbation du paramètre de solubilité a un effet beaucoup plus important que pour les autres paramètres. Il en résulte qu'un grand soin doit être apporté au calcul de cette grandeur. La prédiction de la solubilité de l'hydrogène dans des fractions pétrolières lourdes et dans des charbons liquéfiés a été améliorée par rapport au modèle de Grayson Streed : une déviation absolue moyenne de 30 % est obtenue pour GSA, à comparer avec 55 % avec la méthode GS, avec les données utilisées dans un domaine de 80-380 °C et 6,3-258,9 bar. [Grayson H.G. and Streed C.W. (1963) 6th World Petroleum Congress, Frankfurt am Main, Germany, 19-26 June, pp. 169-181] Abstract -Improving the Modeling of Hydrogen Solubility in Heavy Oil Cuts Using an Augmented Grayson Streed (AGS) Approach -The Grayson Streed (GS) method

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“…Nevertheless, the predictive capabilities of these methodologies are typically limited to the prediction of the properties of pure compounds as no information on the nature of the unlike interactions between groups and/or molecules can be extracted from the pure-component data that are used in the characterization of the functional groups. The determination of the unlike interaction parameters, which can also be calculated in a GC fashion as described by Le Thi et al, 42 typically relies on the use of experimental data for mixtures. Methods based on London's theory can also be used to predict the values of the unlike interaction parameters from the physicochemical properties of the molecules within the SAFT formalism: 43 this type of approach has been applied to mixtures of CO 2 , methane, and ethane with n-alkanes, 44,45 methanol with n-alkanes, 46 and aqueous solutions of alkanes, aromatic hydrocarbons, and alcohols.…”

Section: Introductionmentioning

confidence: 99%

Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

Papaioannou

Lafitte

Avendaño

et al. 2014

The Journal of Chemical Physics

255

429

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A group contribution method for associating chain molecules based on the statistical associating fluid theory (SAFT-) The Journal of Chemical Physics 127, 234903 (2007) (2013)] is formulated within the framework of a group contribution approach (SAFT-γ Mie). Molecules are represented as comprising distinct functional (chemical) groups based on a fused heteronuclear molecular model, where the interactions between segments are described with the Mie (generalized Lennard-Jonesium) potential of variable attractive and repulsive range. A key feature of the new theory is the accurate description of the monomeric group-group interactions by application of a high-temperature perturbation expansion up to third order. The capabilities of the SAFT-γ Mie approach are exemplified by studying the thermodynamic properties of two chemical families, the n-alkanes and the n-alkyl esters, by developing parameters for the methyl, methylene, and carboxylate functional groups (CH 3 , CH 2 , and COO). The approach is shown to describe accurately the fluid-phase behavior of the compounds considered with absolute average deviations of 1.20% and 0.42% for the vapor pressure and saturated liquid density, respectively, which represents a clear improvement over other existing SAFT-based group contribution approaches. The use of Mie potentials to describe the group-group interaction is shown to allow accurate simultaneous descriptions of the fluid-phase behavior and second-order thermodynamic derivative properties of the pure fluids based on a single set of group parameters. Furthermore, the application of the perturbation expansion to third order for the description of the reference monomeric fluid improves the predictions of the theory for the fluid-phase behavior of pure components in the near-critical region. The predictive capabilities of the approach stem from its formulation within a group-contribution formalism: predictions of the fluid-phase behavior and thermodynamic derivative properties of compounds not included in the development of group parameters are demonstrated. The performance of the theory is also critically assessed with predictions of the fluid-phase behavior (vapor-liquid and liquid-liquid equilibria) and excess thermodynamic properties of a variety of binary mixtures, including polymer solutions, where very good agreement with the experimental data is seen, without the need for adjustable mixture parameters.

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Modeling Phase Equilibrium of H₂ + n-Alkane and CO₂ + n-Alkane Binary Mixtures Using a Group Contribution Statistical Association Fluid Theory Equation of State (GC−SAFT−EOS) with a k_i_j Group Contribution Method

Cited by 73 publications

References 21 publications

Modeling imidazolium-based ionic liquids with ePC-SAFT. Part II. Application to H2S and synthesis-gas components

Modeling imidazolium-based ionic liquids with ePC-SAFT. Part II. Application to H2S and synthesis-gas components

Improving the Modeling of Hydrogen Solubility in Heavy Oil Cuts Using an Augmented Grayson Streed (AGS) Approach

Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

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