Computer‐aided design of ionic liquids as solvents for extractive desulfurization

Song, Zhen; Zhang, Chenyue; Qi, Zhiwen; Zhou, Teng; Sundmacher, Kai

doi:10.1002/aic.15994

Cited by 167 publications

(144 citation statements)

References 85 publications

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“…In other words, even two small sets of cations and anions can give rise to a huge number of possible DSILs, making the experimental trial‐and‐error method unrealistic for DSIL design. Moreover, besides the C ∞ and S ∞ of DSILs, their physical and thermodynamic properties at specific conditions of interest should also be evaluated to identify practically attractive extraction solvents . In this context, a systematic DSIL design method is proposed as illustrated in Figure , which consists of four steps.…”

Section: Description Of the Dsils Design Methodsmentioning

confidence: 99%

“…For the separation of thiophene and n ‐octane, sulfolane is used as benchmark solvent for DSILs prescreening because it is regarded as one of the most efficient conventional solvents for this process . In the first step, 44 [C 1 ] 0.5 [C 2 ] 0.5 A, 139 C[A 1 ] 0.5 [A 2 ] 0.5 , and 33 [C 1 A 1 ] 0.5 [C 2 A 2 ] 0.5 of the initially covered ion identities of DSILs are recognized with higher

C_{m}^{\infty}

and

S_{m}^{\infty}

than those of sulfolane (

C_{m}^{\infty}

= 0.49,

S_{m}^{\infty}

= 17.68); in contrast, only 14 two‐ion ILs are retained based on the same requirement (see Figure ).…”

Section: Methods Application To the Thiophene/n‐octane Separationmentioning

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%

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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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Section: Description Of the Dsils Design Methodsmentioning

confidence: 99%

C_{m}^{\infty}

and

S_{m}^{\infty}

than those of sulfolane (

C_{m}^{\infty}

= 0.49,

S_{m}^{\infty}

= 17.68); in contrast, only 14 two‐ion ILs are retained based on the same requirement (see Figure ).…”

Section: Methods Application To the Thiophene/n‐octane Separationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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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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“…Having the UNIFAC model available, the optimal IL for gas separation can be designed through a computer‐aided molecular design approach . Zhen et al have developed a UNIFAC‐IL model and found the optimal solvent for extractive desulfurization of fuel oils through computer‐aided IL design.…”

Section: Introductionmentioning

confidence: 99%

Structure optimization of tailored ionic liquids and process simulation for shale gas separation

Chen

Zeng

et al. 2019

AIChE Journal

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Shale gas, as a potential substitute for energy source, requires important processing steps before utilization. The most common separation technology applied is distillation, which is energy-intensive. With good stability, non-volatility, and tailored properties, ionic liquids (ILs) are regarded as novel potential solvents and alternative media for gas absorption. Therefore, a new strategy for hybrid shale gas separation processing, where IL-based absorption together with distillation is employed for energy-efficient and cost-economic gas processing, is developed. In this work, a three-stage methodology for shale gas separation process is proposed: IL screening, where a systematic screening method with two options (database screening and computer-aided design based on universal quasichemical functional-group activity coefficient model) is established; suitable ILs are selected as promising candidates; process design and simulation, where separation schemes and important design issues in the IL-based processes are determined; and, process evaluation, where the performance of the final separation process is evaluated and verified. K E Y W O R D S design (process simulation), ionic liquids 1 | INTRODUCTION Coal has been a primary energy source since the industrial revolution. With increasing environmental pollution and decreasing energy sources, finding alternative energy sources is very important. With a large potential amount available for utilization, shale gas, as a kind of natural gas trapped within shale formations, has been receiving much

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“…28,29 Recently, a few studies have been reported which employed the Aspen Plus to simulate the desulfurization process by ILs. [30][31][32][33] For example, Nancarrow et al, 32 used Aspen Plus to perform the process simulation and optimization of an industrial EDS with the [C n mim][NTF 2 ] series of ILs, and observed that such IL-based extraction as an intermediate treatment can reduce the S-content from 7000ppm to 50 ppm. Song et al, 33 employed Aspen Plus to identify the performance of the top ILs as extractants in EDS of the model gasoline fuel and observed that proposed technique can be easily extended to screen the favorable ILs for other practical applications of extraction.…”

Section: Introductionmentioning

confidence: 99%

Coupled Oxidation-Extraction Desulfurization: A Novel Evaluation for Diesel Fuel

Gao

Chen

et al. 2019

ACS Sustainable Chem. Eng.

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In our previous experimental study, we have used a desulfurization method, i.e., coupled oxidation-extraction desulfurization. To develop a new insight into industrial-scale desulfurization process by this method, the process simulation study is of great importance. In this work, the industrial-scale of the coupled desulfurization processing of ULSD, wherein [C 1 pyr]H 2 PO 4 is employed in the oxidative desulfurization process and DMF is employed in the extractive desulfurization process, has been examined through the Aspen Plus simulation. Sensitivity of various operating conditions, i.e., IL-to-oil ratio, DMF-to-oil ratio, operating temperature and pressure has been analyzed. Subsequently, the economical comparison of the proposed process and HDS is compared synthetically. It is observed that coupled desulfurization method can effectively remove the S-compounds from the diesel fuel to meet the requirement of stringent legislation of less than 10 ppm. The main objectives of this work are; (i) to propose and design an industrial-scale process of the coupled oxidation-extraction desulfurization of diesel, (ii) to obtain the optimal operating conditions, thus enabling the simulation and optimization of this desulfurization process, and (iii) to verify the experimental results and evaluate the feasibility to scale-up this technology. To the best of our knowledge, it is the first time to design an industrial-scale process for the coupled oxidation-extraction desulfurization of diesel fuel.

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Computer‐aided design of ionic liquids as solvents for extractive desulfurization

Cited by 167 publications

References 85 publications

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

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

Structure optimization of tailored ionic liquids and process simulation for shale gas separation

Coupled Oxidation-Extraction Desulfurization: A Novel Evaluation for Diesel Fuel

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