Modeling ionic liquids and the solubility of gases in them: Recent advances and perspectives

Vega, Lourdes F.; Vilaseca, Oriol; Llovell, Fèlix; Andreu, Jordi S.

doi:10.1016/j.fluid.2010.02.006

Cited by 227 publications

(174 citation statements)

References 168 publications

(239 reference statements)

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“…Actually, various modeling efforts have been reported in the literature regarding the gas solubility in ionic liquids [28][29][30][31][32][33]. Vega et al [34] published a comprehensive review on the state-of-the-art approaches for modeling the thermo-physical properties of ionic liquids including their gas solubilities. Among various types of modeling approaches, a cubic equation of state model is preferred, because it is the simplest approach to modeling the phase behavior of fluid mixture and furthermore it is always available in process simulators.…”

Section: June 2015mentioning

confidence: 99%

High-pressure solubility of carbon dioxide in pyrrolidinium-based ionic liquids: [bmpyr][dca] and [bmpyr][Tf2N]

Lee

Nam

2015

Korean J. Chem. Eng.

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Solubility data of carbon dioxide (CO 2 ) in two pyrrolidinium-based ionic liquids: 1-butyl-1-methylpyrrolidinium dicyanamide ([bmpyr][dca]) and 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([bmpyr] [Tf 2 N]) are presented at pressures up to about 30 MPa and temperatures from 303.2 K to 343.2 K. The solubility was determined by measuring bubble or cloud point pressures of mixtures of CO 2 and ionic liquid using a high-pressure equilibrium apparatus equipped with a variable-volume view cell. The CO 2 solubility in the ionic liquid in terms of the mole fraction or the molality increased with the increase of the equilibrium pressure at a given temperature, but decreased with the increase of temperature at a given pressure. At a given temperature, the mole fraction of CO 2 dissolved in the ionic liquid increased rapidly as pressure increased. CO 2 solubility in the mole fraction almost reached saturation around 0.65 for [bmpyr][dca] and around 0.8 for [bmpyr][Tf 2 N], respectively. The experimental data for the CO 2 + ionic liquid systems were correlated using the Peng-Robinson equation of state (PR-EoS). The mixing rules of the WongSandler type rather than the classical mixing rules of the van der Waals type were coupled with the PR-EoS. The resulting modeling approach proved to be able to correlate the CO 2 solubilities in aforementioned ionic liquids over the aforementioned range of temperature and pressure within 5% average deviations.

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Section: June 2015mentioning

confidence: 99%

High-pressure solubility of carbon dioxide in pyrrolidinium-based ionic liquids: [bmpyr][dca] and [bmpyr][Tf2N]

Lee

Nam

2015

Korean J. Chem. Eng.

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“…Different theoretical models have been proposed to represent the gas solubility in ILs [10]. Among these approaches, statistical associating fluid theory (SAFT)-based models were * Corresponding author.…”

Section: Introductionmentioning

confidence: 99%

Modeling imidazolium-based ionic liquids with ePC-SAFT

Held

Sadowski

2012

Fluid Phase Equilibria

133

208

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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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“…Thermodynamic models representing gas solubilities in ILs have already been proposed earlier [16], and Statistical Associating Fluid Theory (SAFT)-type models were recommended due to their physical background. 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].…”

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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Modeling ionic liquids and the solubility of gases in them: Recent advances and perspectives

Cited by 227 publications

References 168 publications

High-pressure solubility of carbon dioxide in pyrrolidinium-based ionic liquids: [bmpyr][dca] and [bmpyr][Tf2N]

High-pressure solubility of carbon dioxide in pyrrolidinium-based ionic liquids: [bmpyr][dca] and [bmpyr][Tf2N]

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

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