Modeling of Polar Systems Using PCP-SAFT:  An Approach to Account for Induced-Association Interactions

Kleiner, Matthias; Sadowski, Gabriele

doi:10.1021/jp072640v

Cited by 162 publications

(218 citation statements)

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“…A simple alternative to correlating the cross-association volume, β AiBj , for solvating mixtures was proposed by Kleiner and Sadowski [77]. The method assumes that the cross-association volume can be set equal to the association volume of the self-associating compound.…”

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confidence: 99%

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Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

Bjørner

Kontogeorgis

2016

Fluid Phase Equilibria

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The cubic plus association (CPA) equation of state (EoS) is extended to include quadrupolar interactions. The quadrupolar term is based on a modification of the perturbation terms by Larsen et al. (Mol. Phys. 1977, 33, 4, 987) for a hard sphere fluid with a symmetric point quadrupole moment. The new quadrupolar CPA (qCPA) can be used without introducing any additional pure compound parameters. Alternatively a single additional adjustable parameter can be employed.To evaluate qCPA several pure compound properties are predicted. The model is furthermore evaluated for its ability to predict and correlate binary vapor-liquid equilibria (VLE) and liquid-liquid equilibria (LLE) of mixtures containing CO 2 and hydrocarbons, water, alcohols, or selected quadrupolar compounds.The results indicate that most pure compound property predictions are satisfactory but similar to other CPA approaches. When binary mixtures are con- qCPA can accurately correlate both the phase behaviour of CO 2 + hydrocarbon mixtures as well as mixtures of CO 2 + a self-associating compound.

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confidence: 99%

“…Similarly Figure 10 illustrate the predictions (k ij = 0) with qCPA for the CO 2 + ethanol mixture and the vapor mixture using zero, one or two cross association sites. The cross association parameters were determined using the approach by Kleiner and Sadowski [77].…”

mentioning

confidence: 99%

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

Bjørner

Kontogeorgis

2016

Fluid Phase Equilibria

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“…Association sites will have to be included in order to capture the unlike association in some polar mixtures containing esters and, e.g., water or alkanols (cf. the work of Kleiner and Sadowski 128 ). Here, we treat the polarity of the esters implicitly through the variable interaction range of the potential.…”

Section: N-alkyl Estersmentioning

confidence: 95%

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

234

419

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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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“…Gross and Sadowski (2002) applied PC-SAFT to water-alcohols. Kleiner and Sadowski (2007) have recently applied PC-SAFT to mixtures with induced solvation.…”

Section: Introductionmentioning

confidence: 99%

Solvation Phenomena in Association Theories with Applications to Oil & Gas and Chemical Industries

Kontogeorgis

Folas

Muro-Suñé

et al. 2008

Oil & Gas Science and Technology - Rev. IFP

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Résumé -Les théories d'association et le phénomène de la solvatation : application aux industries du pétrole et du gaz, et à la pétrochimie -Les théories de l'association issues de la famille des équations SAFT (Self Associating Fluid Theory) expriment explicitement le phénomène de l'autoassociation ainsi que de l'association croisée. Ces phénomènes ont une grande importance pratique car ils ont un effet souvent majeur sur l'équilibre de phases de nombreux mélanges d'intérêt industriel. D'un point de vue scientifique, le phénomène de la solvatation est également beaucoup étudié car il intervient dans de nombreux types de mélange, et non seulement ceux contenant des composants auto-associés comme les mélanges de l'eau avec les alcools ou les glycols. Des mélanges ne contenant qu'un seul composé auto-associé, voire aucun, peuvent néanmoins présenter une solvatation spécifique liée à la formation de liaisons hydrogène ou, de manière plus générale, à des interactions de type acide -base de Lewis. Comme exemple, on peut mentionner les mélanges avec un composé polaire (eau, glycol...) et des hydrocarbures aromatiques ou des solutions aqueuses d'éthers ou d'esters. Ce manuscrit décrit comment le modèle dit "CPA" (Cubic Plus Association), qui contient un terme spécifique pour l'association, issu de l'équation SAFT, peut être utilisé pour rendre compte de différents types d'interactions de solvatation. Le rôle des règles de combinaison dans le terme associatif et les cas où la solvatation doit être traitée explicitement sont illustrés. Abstract -Solvation Phenomena in Association Theories with Applications to Oil & Gas and

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Modeling of Polar Systems Using PCP-SAFT: An Approach to Account for Induced-Association Interactions

Cited by 162 publications

References 80 publications

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

Modeling derivative properties and binary mixtures with CO2 using the CPA and the quadrupolar CPA equations of state

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

Solvation Phenomena in Association Theories with Applications to Oil & Gas and Chemical Industries

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