Prediction of molar volume and partial molar volume for CO2/ionic liquid systems with heterosegmented statistical associating fluid theory

Ji, Xiaoyan; Adidharma, Hertanto

doi:10.1016/j.fluid.2011.11.014

Cited by 24 publications

(18 citation statements)

References 54 publications

(57 reference statements)

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“…Cross-interaction parameters were used to adjust the dispersion energy between IL and CO 2 ; cross association between IL and CO 2 molecules was not taken into account. Using heterosegmented SAFT, the density of BF 4 -, PF 6 -, and Tf 2 N-imidazolium-based ILs, the corresponding CO 2 solubility, and the molar volumes of CO 2 -IL systems were represented [15][16][17]. The IL was considered to consist of a chain-like cation and a spherical anion with each one having association sites to account for the electrostatic/polar interactions.…”

Section: Introductionmentioning

confidence: 99%

Modeling imidazolium-based ionic liquids with ePC-SAFT

Held

Sadowski

2012

Fluid Phase Equilibria

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a b s t r a c t ePC-SAFT was used to investigate the density and gas solubilities in imidazolium-based ionic liquids (ILs) applying different modeling strategies. The ion-based strategy including a Debye-Hückel Helmholtzenergy term to represent the ionic interactions describes the experimental data best. For this strategy, the IL was considered to be completely dissociated into a cation and an anion. Each ion was modeled as non-spherical species exerting repulsive, dispersive, and Coulomb forces. A set of ePC-SAFT parameters for seven ions was obtained by fitting to reliable density data of pure ILs up to 1000 bar with a fitting error of 0.14% on average. The model can be used to quantitatively extrapolate the density of pure ILs at temperatures from 283 to 473 K and pressures up to 3000 bar. Moreover, this strategy allows predicting CO 2 solubilities in ILs between 293 and 450 K and up to 950 bar. Applying the same set of IL parameters, the much lower solubility of CH 4 compared to CO 2 can also be predicted with ePC-SAFT.

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Section: Introductionmentioning

confidence: 99%

Modeling imidazolium-based ionic liquids with ePC-SAFT

Held

Sadowski

2012

Fluid Phase Equilibria

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136

208

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“…Several SAFT-type models have been developed to represent the gas solubility in imidazolium-based ILs, for example, truncated Perturbed-Chain Polar SAFT (tPC-PSAFT) [17,18], PC-SAFT [19], soft-SAFT [20][21][22], heterosegmented SAFT [23][24][25], SAFT-␥ [26] as well as ePC-SAFT [6]. Most of them require binary fitting parameters, which are usually adjusted to gas-solubility data in order to represent gas solubilities quantitatively.…”

Section: Introductionmentioning

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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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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“…In the expression of each term below, for the systems of interest, the word 'component' refers to CO 2 , H 2 S, H 2 O, Na + , and Cl À . The terms for hard-sphere, dispersion and chain have been summarized in the recent published article for heterosegmented molecules (Ji and Adidharma, 2012). In this work, all the components were modeled as homosegmented molecules, and the terms for hard-sphere and dispersion terms are exactly the same as those in heterosegmented SAFT.…”

Section: Appendix A: Eos Saft2mentioning

confidence: 99%

“…While for the chain term, the bond fraction is one for all types of bond in homosegmented SAFT. For completeness, the corresponding content on the hard-sphere, dispersion, and chain terms in our previous work (Ji and Adidharma, 2012) was repeatedly described in the following text. The association and ionic terms are also re-summarized in this work.…”

Section: Appendix A: Eos Saft2mentioning

confidence: 99%

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A SAFT equation of state for the quaternary H2S–CO2–H2O–NaCl system

Zhu

2012

Geochimica et Cosmochimica Acta

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Phase equilibria and thermodynamic properties of the quaternary H 2 S-CO 2 -H 2 O-NaCl system were studied using a statistical associating fluid theory (SAFT)-based equation of state (EOS) at temperatures from 0 to 200°C (373.15-473.15 K), pressures up to 600 bar (60 MPa) and concentrations of NaCl up to 6 mol/kgH 2 O. The understanding of the physical-chemical properties of this system is critical for predicting the consequences of co-injection of CO 2 and H 2 S into geological formations (geological carbon sequestration) as an option for mitigating the global warming trend. Equation of state parameters were generated from regression of available and reliable experimental data and incorporation of existing parameters for some subsystems. Densities were predicted and compared with available experimental results. Using the EOS developed in this study, we predicted equilibrium compositions in both liquid and vapor phases, fugacity coefficients of components, the equilibrium pressures at a given composition of the H 2 O-rich phase in electrolyte solutions with NaCl varying from 0 to 4 mol/ kgH 2 O, and the aqueous solution densities. These predicted values are tabulated and available as supplementary data in the electronic version online. These predictions provide information and guidance for future experiments regarding the thermodynamic properties and phase behaviors in the H 2 S-CO 2 -H 2 O-NaCl system.

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Prediction of molar volume and partial molar volume for CO2/ionic liquid systems with heterosegmented statistical associating fluid theory

Cited by 24 publications

References 54 publications

Modeling imidazolium-based ionic liquids with ePC-SAFT

Modeling imidazolium-based ionic liquids with ePC-SAFT

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

A SAFT equation of state for the quaternary H2S–CO2–H2O–NaCl system

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