Thermodynamic modeling of ionic liquid density with heterosegmented statistical associating fluid theory

Ji, Xiaoyan; Adidharma, Hertanto

doi:10.1016/j.ces.2009.01.018

Cited by 68 publications

(50 citation statements)

References 29 publications

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“…The hard-sphere, dispersion, and chain terms have been described in detail elsewhere [32,33], while the association term for heterosegmented molecule has been proposed in our previous work [31]. For completeness, we summarize all terms in Appendix A. CO 2 is a linear molecule with a large quadrupole moment, which allows CO 2 to associate.…”

Section: Modelingmentioning

confidence: 99%

“…As can be concluded from those works, all of these models utilize model parameters that are not completely transferable. In our previous work [31], a heterosegmented SAFT has been used to describe the IL density. One set of transferable parameters was obtained to describe the densities of three important series of imidazolium-based ILs, i.e., [ 6 ].…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Modelingmentioning

confidence: 99%

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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“…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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“…Ji and "didharma [26] ]. Speciically, this model uses a heterosegmented statistical associating luid (hetero-S"FT) equation of state which can predict the properties of an ionic liquid based on the information of its alkyl substituent, cation head and anion.…”

Section: Estimation By Equation Of State (Eosmentioning

confidence: 99%

Predicting Density and Refractive Index of Ionic Liquids

Montalbán¹,

Collado-González²,

Baños³

et al. 2017

Progress and Developments in Ionic Liquids

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The determination of the physicochemical properties of ionic liquids (ILs), such as density and refractive index, is essential for the design of processes that involve ILs. Density has been widely studied in ILs because of its importance whereas refractive index has received less atention even though its determination is rapid, highly accurate and needs a small amount of sample in most techniques. Due to the large number of possible cation and anion combinations, it is not practical to use trial and error methods to ind a suitable ionic liquid for a given function. It would be preferable to predict physical properties of ILs from their structure. We compile in this work diferent methods to predict density and refractive index of ILs from literature. Especially, we describe the method developed by the authors in a previous work for predicting density of ILs through their molecular volume. We also correlate our experimental measurements of density and refractive index of ILs in order to predict one of the parameters knowing the other one as a function of temperature. "s the measurement of refractive index is very fast and needs only a drop of the ionic liquid, this is also a very useful approach.

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Thermodynamic modeling of ionic liquid density with heterosegmented statistical associating fluid theory

Cited by 68 publications

References 29 publications

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

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

Modeling imidazolium-based ionic liquids with ePC-SAFT

Predicting Density and Refractive Index of Ionic Liquids

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