Computer-aided design of ionic liquids for hybrid process schemes

Chen, Yuqiu; Koumaditi, Evangelia; Gani, Rafiqul; Kontogeorgis, Georgios M.; Woodley, John M.

doi:10.1016/j.compchemeng.2019.106556

Cited by 31 publications

(28 citation statements)

References 73 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As mentioned above, the third decomposition method is used as it can significantly increase the number of cation− anion combinations and consequently enlarge the design space and the flexibility of the CAILD problem. 15,42,48 Numerous experimental data at a range of temperature of 283.15−384.15 K and pressure of 0.05−973 bar 49−66 are collected for the regression of α nm and α mn by minimizing the average absolute relative deviation (AARD, %) between experimental and calculated activity coefficients, as shown in eq 3. In this regression, additional generated pseudo-experimental data at a range of temperature of 298.15−343.15 K and 1 bar from the COSMO-RS model are also included due to the insufficient experimental data available for some IL group−gas systems.…”

Section: Il Screeningmentioning

confidence: 99%

Ionic-Liquid-Based Bioisoprene Recovery Process Design

Chen

Kontogeorgis

et al. 2020

Ind. Eng. Chem. Res.

Self Cite

View full text Add to dashboard Cite

Bioisoprene, which can be produced from renewable feedstocks through fermentation, is a promising alternative to petroleum-derived isoprene. However, challenges including the selection of feasible recovery techniques for bioisoprene should be addressed to achieve economic and technical competitiveness. In this work, ionic liquids (ILs) are first introduced as solvents for the recovery of bioisoprene. To describe the thermodynamic behavior, the UNIFAC-IL model is first extended to the bioisoprene systems as it combines gas−organic chemicals in IL-containing systems. Using a computer-aided IL design (CAILD) method, six out of 248 742 structurally constrained ILs are screened as optimal candidates for their further performance evaluation. Simulation results indicate that all six ILs have much better process performance than that of the alternative, isopropyl myrisate. Moreover, [N 1,1,3,0 ][DMP] is identified as the best IL with the lowest solvent flow rate and the highest recovery ratio of isoprene. This work shows the potential of using ILs for the recovery of bioisoprene from fermentation off-gas.

show abstract

Section: Il Screeningmentioning

confidence: 99%

Ionic-Liquid-Based Bioisoprene Recovery Process Design

Chen

Kontogeorgis

et al. 2020

Ind. Eng. Chem. Res.

Self Cite

View full text Add to dashboard Cite

show abstract

“…Computer-aided design methods have been developed and successfully applied for both organic solvent design [10][11][12][13] and IL solvent design. [14][15][16][17] For computer-aided ionic liquid design (CAILD), an IL molecule is decomposed into different structural groups and its properties are calculated using quantitative structure-property relationship models (e.g., group contribution models). With these, the IL molecular structure is optimized to achieve desired properties through the formulation and solution of a mixed-integer optimization problem.…”

Section: Introductionmentioning

confidence: 99%

“…Computer‐aided design methods have been developed and successfully applied for both organic solvent design 10–13 and IL solvent design 14–17 . For computer‐aided ionic liquid design (CAILD), an IL molecule is decomposed into different structural groups and its properties are calculated using quantitative structure–property relationship models (e.g., group contribution models).…”

Section: Introductionmentioning

confidence: 99%

Integrated ionic liquid and rate‐based absorption process design for gas separation: Global optimization using hybrid models

et al. 2021

View full text Add to dashboard Cite

A new method for integrated ionic liquid (IL) and absorption process design is proposed where a rigorous rate-based process model is used to incorporate absorption thermodynamics and kinetics. Different types of models including group contribution models and thermodynamic models are employed to predict the process-relevant physical, kinetic, and thermodynamic (gas solubility) properties of ILs. Combining the property models with process models, the integrated IL and process design problem is formulated as an MINLP optimization problem. Unfortunately, due to the model complexity, the problem is prone to convergence failure. To lower the computational difficulty, tractable surrogate models are used to replace the complex thermodynamic models while maintaining the prediction accuracy. This provides an opportunity to find the global optimum for the integrated design problem. A pre-combustion carbon capture case study is provided to demonstrate the applicability of the method. The obtained global optimum saves 14.8% cost compared to the Selexol process.

show abstract

“…For this reason, they have been considered as potential alternatives to volatile organic solvents in many separation processes including gas separation, [2][3][4][5] extractive distillation [5][6][7][8][9][10] and liquid-liquid extraction. [11][12][13][14][15] In the past few decades, various ILs with different functions have been synthesized by combining different cations and anions. It has been found that some ILs have very distinct solvation capacities for different gases, indicating the high-potential of using ILs as solvents in gas separations.…”

Section: Introductionmentioning

confidence: 99%

Gas Solubility in Ionic Liquids: UNIFAC-IL Model Extension

Chen

Woodley

et al. 2020

Ind. Eng. Chem. Res.

Self Cite

View full text Add to dashboard Cite

Prediction of thermodynamic behavior is essential for the early design stage of separation processes including solvent selection, process optimization and its performance evaluation. In order to better utilize ionic liquids (ILs) as solvents in gas separation processes, the UNIFAC-IL model of IL-liquid solute systems is extended to IL-gas systems by using experimental data from published works and pseudo-experimental data specifically generated from a calibrated COSMO-RS model. In this work, we consider in the model development a total number of 100 ILs from 6 cation families (i.e. imidazolium, pyridinium, pyrrolidinium, ammonium, phosphonium, guanidium) and 24 anion families (i.e. bis(trifluoromethanesulfonyl) amide, tetrafluoroborate, hexafluorophosphate, dimethylphosphate, heptafluorobutyrate, trifluoroacetate, trifluoromethanesulfonate, methylsulfonate, methylsulfate, ethylsulfate, nitrate, p-toluenesulfonate, 2-(2-methoxyethoxy)ethylsulfate, chloride, bromide, dicyanamide, tetracyanoborate, tris(pentafluoroethyl)trifluorophosphate, lactate, levulinate, saccharinate, succinamate, tetrafluoroethanesulfonate, bis(2,4,4-trime-thylpentyl)phosphinate), and 13 gases including CO 2 , SO 2 , H 2 S, NH 3 , N 2 O, CO, N 2 , O 2 , H 2 , CH 4 , C 2 H 4 , C 2 H 6 , C 3 H 8 . The extended UNIFAC-IL-Gas model consists of two sub-models, namely the UNIFAC-IL-Gas (Exp.) model and the UNIFAC-IL-Gas (Pseudo-Exp.) model. The training and testing of the UNIFAC-IL-Gas (Exp.) model is based on 100% experimental data, while the training of the UNIFAC-IL-Gas (Pseudo-Exp.) model is based on pseudo-experimental data, but its testing is also based on 100% experimental data.

show abstract

Computer-aided design of ionic liquids for hybrid process schemes

Cited by 31 publications

References 73 publications

Ionic-Liquid-Based Bioisoprene Recovery Process Design

Ionic-Liquid-Based Bioisoprene Recovery Process Design

Integrated ionic liquid and rate‐based absorption process design for gas separation: Global optimization using hybrid models

Gas Solubility in Ionic Liquids: UNIFAC-IL Model Extension

Contact Info

Product

Resources

About