Evaluation of Statistical Associating Fluid Theory (SAFT) and Perturbed Chain-SAFT Equations of State for the Calculation of Thermodynamic Derivative Properties of Fluids Related to Carbon Capture and Sequestration

Diamantonis, Nikolaos I.; Economou, Ioannis G.

doi:10.1021/ef200387p

Cited by 112 publications

(86 citation statements)

References 42 publications

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“…significantly better with the SAFT-type models compared to the CPA-based models. This is unsurprising, as it is by now well established that SAFT can predict the trend of the speed of sound much better than CPA-based models [1,59]. Critical region.…”

Section: Critical Pointsmentioning

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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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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Section: Critical Pointsmentioning

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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“…Diamantonis and Economou [15] used SAFT and PC-SAFT with parameters fitted to experimental vapor pressure and saturated liquid density to model the thermodynamic derivative properties of gases related to CO 2 capture.…”

Section: Page 3 Of 25mentioning

confidence: 99%

Modeling thermodynamic derivative properties of ionic liquids with ePC-SAFT

Shen

Held

Lü

et al. 2015

Fluid Phase Equilibria

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“…In other work on smaller molecules where SW or LJ forms of the potential are implemented, the reported errors for the description of the derivative properties is found to be within 10%. 84 A number of studies have been carried out with the aim of improving the description of the derivative properties. 76,77,[85][86][87] However, the simultaneous representation of fluid-phase behavior and derivative properties is found to come at a cost: Maghari et al 86,87 have employed an empirical temperature dependence of the dispersion energy by means of compound-specific constants, while Kontogeorgis and co-workers 77 re-correlated the universal constants of the PC-SAFT EoS to include derivative property data.…”

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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Evaluation of Statistical Associating Fluid Theory (SAFT) and Perturbed Chain-SAFT Equations of State for the Calculation of Thermodynamic Derivative Properties of Fluids Related to Carbon Capture and Sequestration

Cited by 112 publications

References 42 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

Modeling thermodynamic derivative properties of ionic liquids with ePC-SAFT

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

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