Screening of ionic liquids for solvent-sensitive extraction –with deep desulfurization as an example

Song, Zhen; Zhou, Teng; Zhang, Jianan; Cheng, Hongye; Chen, Lifang; Qi, Zhiwen

doi:10.1016/j.ces.2015.02.023

Cited by 118 publications

(75 citation statements)

References 34 publications

(58 reference statements)

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“…In this case, i and j refer to thiophene and heptane, respectively. These two parameters are widely used to evaluate the separation ability of a solvent for a specific task [11,20,22,24].…”

Section: Cosmo-rs Predictionmentioning

confidence: 99%

Effect of cation alkyl chain length on liquid-liquid equilibria of {ionic liquids + thiophene + heptane}: COSMO-RS prediction and experimental verification

Song

Zhang

Zeng

et al. 2016

Fluid Phase Equilibria

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“…In this case, i and j refer to thiophene and heptane, respectively. These two parameters are widely used to evaluate the separation ability of a solvent for a specific task [11,20,22,24].…”

Section: Cosmo-rs Predictionmentioning

confidence: 99%

Effect of cation alkyl chain length on liquid-liquid equilibria of {ionic liquids + thiophene + heptane}: COSMO-RS prediction and experimental verification

Song

Zhang

Zeng

et al. 2016

Fluid Phase Equilibria

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“…For this purpose, in the example of thiophene/ n ‐octane separation, the infinite dilution capacity and selectivity of different DSILs, that is, C ∞ and S ∞ , are calculated by COSMO‐RS as follows:

C^{\infty} = 1 / γ_{thiophene}^{\infty}

S^{\infty} = γ_{octane}^{\infty} / γ_{thiophene}^{\infty}

where

γ_{thiophene}^{\infty}

and

γ_{octane}^{\infty}

stand for the infinite dilution activity coefficient of thiophene and n ‐octane in DSILs, respectively. The C ∞ and S ∞ can offer a simple and quick estimation of the separation performances of DSILs for the extraction of thiophene from n ‐octane . In the calculation, 20 common cations of the imidazolium, pyridinium, and pyrrodinium families are covered together with 25 widely reported anions.…”

Section: Evaluation Of Key Degrees Of Freedom For Dsils Designmentioning

confidence: 99%

“…A large number of experimental and theoretical studies have been reported on the identification of suitable ILs for different separation processes . Particularly, several research groups have employed COSMO‐based activity coefficient models or the UNIFAC‐IL model to perform computational screening and design of ILs as separation solvents. Because of the predictive character of these thermodynamic models, the separation performance of ILs that have not been experimentally covered can be estimated and thus the identification of suitable solvent candidates in a large range is possible.…”

Section: Introductionmentioning

confidence: 99%

Rational design of double salt ionic liquids as extraction solvents: Separation of thiophene/n‐octane as example

Song

Zhou

et al. 2019

AIChE Journal

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Although double salt ionic liquids (DSILs) offer significant advantages over classical twoion ionic liquids as separation solvents, relevant studies are still scarce and a systematic DSIL selection method is thus highly desirable. In this contribution, a rational method for designing DSILs as extraction solvents is proposed and exemplified by the thiophene/ n-octane separation. The effects of additional degrees of freedom for DSIL design (i.e., double cations and/or anions and the ion ratio) on the thermodynamic properties are first analyzed by COSMO-RS. Then, a multilevel DSIL design method combining the prediction of infinite dilution thermodynamic properties, the estimation of physical properties, the evaluation of phase equilibrium behavior, and the experimental validation is proposed. By applying this method, [C 2 MIm][OAc] x [NO 3 ] 1-x (x = [0, 1]) and [C 2 MIm] [OAc] x [SCN] 1-x (x = [0.70, 1]) are identified as promising DSIL solvents for the thiophene/ n-octane separation. Correspondingly, the liquid-liquid equilibria of {DSILs + thiophene + n-octane} with the designed DSILs are experimentally studied. K E Y W O R D S COSMO-RS, double salt ionic liquids, liquid-liquid equilibrium, solvent design, thiophene/ n-octane separation 1 | INTRODUCTION During the past decades, ionic liquids (ILs) have sparked significant interest for application in various separation processes due to their overwhelming advantages over conventional organic solvents, such as negligible vapor pressure, broad liquid range, designable and tunable character, and so on. 1-10 However, as known to all, various cationanion combinations can lead to very different physical and thermodynamic properties, making the selection of ILs the most crucial task for the development of IL-based separation processes. 4-10 A large number of experimental and theoretical studies have been reported on the identification of suitable ILs for different separation processes. 7-25 Particularly, several research groups have employed COSMO-based activity coefficient models 12-19 or the UNIFAC-IL model 20-25 to perform computational screening and design of ILs as separation solvents. Because of the predictive character of these thermodynamic models, the separation performance of ILs that have not been experimentally covered can be estimated and thus the identification of suitable solvent candidates in a large range is possible. Despite the progress made, the selection of practically attractive IL for a specific process is still challenging as in many cases very few ILs can satisfy different desirable properties simultaneously. For instance, when screening ILs as extractive desulfurization solvent, Song et al found that only 831 of the initial 36,260 cation-anion combinations meet the thermodynamic property requirements, among which only 15 satisfy the physical property constraints. 16 Conceivably, if more restrictions such as easy preparation, commercial availability, low cost, and so on of ILs are considered, the number of feasible solvents will be further reduced...

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“…Because of the numerous combinations of cations and anions, it is necessary to screen the suitable ILs for gas drying by means of a reliable predictive model. The conductor‐like screening model for real solvents (COSMO‐RS) model is regarded as a powerful priori tool for screening ILs, which is independent of experimental data . Undoubtedly, the separation performance for a wide variety of ILs can be estimated by the COSMO‐RS model to identify the structure‐property relation.…”

Section: Introductionmentioning

confidence: 99%

Gas drying with ionic liquids

et al. 2017

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The gas drying technology with ionic liquids (ILs) was systematically studied ranging from the molecular level to industrial scale. The COSMO‐RS model was first used to screen the suitable IL and provide theoretical insights at the molecular level. Toward CO2 gas dehydration, we measured the CO2 solubility in single [EMIM][Tf2N] and in the [EMIM][Tf2N] + H2O mixture, as well as the vapor‐liquid equilibrium (VLE) of [EMIM][Tf2N] + H2O system, to justify the applicability of UNIFAC model. Based on the thermodynamic study, the rigorous equilibrium (EQ) stage mathematical model was established for process simulation. The gas drying experiment with IL was also performed and the water content in gas product can be reduced to 375 ppm. It was confirmed that a less flow rate of absorbent, a higher CO2 recovery ratio and a much lower energy consumption can be achieved with IL than with the conventional triethylene glycol (TEG). © 2017 American Institute of Chemical Engineers AIChE J, 64: 606–619, 2018

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Screening of ionic liquids for solvent-sensitive extraction –with deep desulfurization as an example

Cited by 118 publications

References 34 publications

Effect of cation alkyl chain length on liquid-liquid equilibria of {ionic liquids + thiophene + heptane}: COSMO-RS prediction and experimental verification

Effect of cation alkyl chain length on liquid-liquid equilibria of {ionic liquids + thiophene + heptane}: COSMO-RS prediction and experimental verification

Rational design of double salt ionic liquids as extraction solvents: Separation of thiophene/n‐octane as example

Gas drying with ionic liquids

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