Solubility of carbon dioxide in the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide

Schilderman, Astrid M.; Raeissi, Sona; Peters, Cor J.

doi:10.1016/j.fluid.2007.06.003

Cited by 172 publications

(107 citation statements)

References 7 publications

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“…Thus, within the ammonium family we find increasing solubility (in mole fraction) in the order [tma] < [tea] < [tba]. Here, the increase in the rate of solubility is even more dramatic compared to the imidazolium family because four functional groups are being altered simultaneously; and [7] and the remaining from Ref. [5].…”

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confidence: 87%

Theoretical Screening of Ionic Liquid Solvents for Carbon Capture

Maiti

2009

ChemSusChem

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[a] With global warming established as a critical problem, it is extremely important to cut down on emissions of CO 2 into the atmosphere. Prior to sequestration, it is necessary to separate the CO 2 from its emission source, for example, flue gas in a coal-fired power plant. The few coal plants with commercial CO 2 capture capability all use processes based on chemical absorption with a monoethanolamine (MEA) solvent. Unfortunately, MEA is a nonselective solvent prone to degradation and equipment corrosion, and mandates large equipment sizes, thereby increasing costs.Ionic liquids (ILs) [1] constitute an alternative solvent system and offer distinct advantages over traditional solvents such as MEA, some of which include: (1) high chemical stability; (2) low corrosion; (3) almost zero vapor pressure (i.e., "green"); (4) supportable on membranes; [2] and (5) a huge library of anion and cation choices, which can be potentially optimized for CO 2 solubility and selectivity.Over the last few years several ILs have been experimentally demonstrated to be efficient solvents for CO 2 . [3][4][5][6][7][8] This data provides useful trends that can be used to optimize the choice of ILs for CO 2 capture. However, each new experiment costs time and money and is often hindered because a specific IL may not be readily available. Thus, it is highly desirable to have a computational/theoretical tool that can quickly and accurately compute CO 2 solubility in any solvent (as a function of pressure and temperature). Atomic-level simulations, either molecular dynamics or binding-energy calculations, can provide useful insights into the interactions of CO 2 with the cation and the anion. [9][10][11] However, an accurate computation of solubility in such complex fluids faces many challenges, including accurate force-field development, clever Monte Carlo moves, and very long simulation times required for good statistical averaging.For a fast exploration, design, and screening of effective solvents it is highly desirable to adopt a general-purpose thermodynamic approach that computes the chemical potential of a solute (CO 2 in this case) in any solvent at an arbitrary dilution. A widely used method is the "conductor-like screening model for real solvents" (COSMO-RS), [12,13] which uses the statistical distribution (histogram) of the surface charge density of individual molecules, called the s profile, to derive an expression for the ensemble-averaged Gibbs free energy of an interacting system of molecules (solute + solvent at specified mole fractions) in the condensed (liquid) phase. From this a pseudochemical potential (m) of each species (i.e., the Gibbs free energy per molecule without the mixing entropy contribution) is obtained. If the pseudo-chemical potential of a solute molecule at a temperature T in a solution containing a mole-fraction x of the solute is m solution A C H T U N G T R E N N U N G (x, T), and that in the solute's own liquid environment is m self (T), then assuming ideal mixing law we have under equilibrium (k...

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confidence: 87%

Theoretical Screening of Ionic Liquid Solvents for Carbon Capture

Maiti

2009

ChemSusChem

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“…Of course, it goes without saying that ILs with low viscosity are desired. The ILs with low viscosity are specially useful in gas absorption or separation processes (e.g., CO 2 [25][26][27][28][29][30]32], O 2 [27][28][29][30]32], C 2 H 6 [28][29][30]32], CH 4 [28][29][30]32], N 2 [28][29][30]32], CO [28][29][30], H 2 [28][29][30], Ar [28][29][30], C 2 H 4 [30,32], SO 2 [31]), where low viscosity will reduce the resistance of mass transfer, and thus the equilibrium time, and increase the production efficiency. To develop new ILs with low viscosity, the experimental trial-anderror method is not practicable due to the large quantity of potential ILs (∼10 18 anion-cation combinations) [33] and experimental cost.…”

Section: Introductionmentioning

confidence: 99%

Data and QSPR study for viscosity of imidazolium-based ionic liquids

Han

et al. 2011

Fluid Phase Equilibria

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“…The solubilities of gases in ILs have been measured by many researchers [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20]. However, due to the vast number of ILs that can be tailored the number of experimental investigations needed is less than adequate.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic modeling of CO2 solubility in ionic liquid with heterosegmented statistical associating fluid theory

Adidharma

2010

Fluid Phase Equilibria

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a b s t r a c tHeterosegmented statistical associating fluid theory is used to represent the CO 2 solubility in ionic liquids. As in our previous work, ionic liquid molecule is divided into several groups representing the alkyls, cation head, and anion. The cation of ionic liquid is modeled as a chain molecule that consists of one spherical segment representing the cation head and groups of segments of different types representing different substituents (alkyls). The anion of ionic liquid is modeled as a spherical segment of different type. To account for the electrostatic/polar interaction between the cation and anion, the spherical segments representing cation head and anion each have one association site, which can only cross associate. Carbon dioxide is modeled as a molecule with three association sites, two sites of type O and one site of type C, where sites of the same type do not associate with each other. The parameters of CO 2 are obtained from the fitting of the density and the saturation vapor pressure of CO 2 . For the CO 2 -ionic liquid systems, cross association between site of type C in CO 2 and another association site in anion is allowed to occur to account for the Lewis acid-base interaction. The parameters for cross association interactions and the binary interaction parameters used to adjust the dispersive interactions between unlike segments are obtained from the fitting of the available CO 2 solubility in ionic liquids. The model is found to well represent the CO 2 solubility in the imidazolium ionic liquids from 283 to 415 K and up to 200 bar.

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Solubility of carbon dioxide in the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide

Cited by 172 publications

References 7 publications

Theoretical Screening of Ionic Liquid Solvents for Carbon Capture

Theoretical Screening of Ionic Liquid Solvents for Carbon Capture

Data and QSPR study for viscosity of imidazolium-based ionic liquids

Thermodynamic modeling of CO2 solubility in ionic liquid with heterosegmented statistical associating fluid theory

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