Solubility of carbon dioxide and hydrogen sulfide in the ionic liquid 1-butyl-3-methylimidazolium trifluoromethanesulfonate

Jalili, Amir Hossein; Mehrabi, Mehrnoosh; Zoghi, Ali T.; Shokouhi, Mohammad; Taheri, Sayyed Ali

doi:10.1016/j.fluid.2017.09.003

Cited by 44 publications

(19 citation statements)

References 63 publications

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“…Figure shows the correlation of experimental data and predictions by COSMO-RS for a wide variety of solutes (carbon dioxide, ammonia, alkanes, etc.) with ILs, including those with H 2 S, marked with red symbols in Figure (data in Table S2 of the Supporting Information). − These data provided a reasonable qualitative prediction ( R 2 of 0.97). The corrected COSMO-RS computational approach provides a mean percentage error of 7.62% for the 16 K Henry H 2 S values of H 2 S–IL systems using the [CA] model to describe the IL. Equation shows the linear correlation obtained from Figure .…”

Section: Resultsmentioning

confidence: 72%

“…However, the relatively high volatility of these compounds necessitates the search for new H 2 S absorbents that can overcome the associated drawbacks. For this reason, ionic liquids (ILs) have been proposed to replace these traditional solvents due to their excellent properties for gas separation applications including a high and tunable solvent capacity, low corrosivity, nonvolatility, low flammability, and relatively high thermal and chemical stability. , Moreover, the possibility of tuning the cation and/or the anion for specific applications has led to ILs being described as “designer solvents.” The use of ILs to physically absorb H 2 S has gained the interest of the scientific community in recent years, concluding that strong hydrogen bonding interactions between the IL anion and H 2 S dominate over cation effects. − A wide variety of studies has used COSMO-RS to select ILs with high solubility of H 2 S, minimizing expensive and time-consuming experimental tests. − However, one of the common drawbacks of ILs with high H 2 S solubility is their high viscosity, which leads to mass transfer limitations during absorption operations. , Less studied but thermodynamically much more attractive are ILs that chemically absorb H 2 S. It was reported that ILs containing carboxylate groups are a class with excellent affinity toward H 2 S because of their Lewis base features. − However, their higher viscosities make them difficult to be applied at a larger scale.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Process Analysis of Ionic Liquid-Based Blends as H₂S Absorbents: Search for Thermodynamic/Kinetic Synergies

Lemus

Santiago

Hospital-Benito

et al. 2021

ACS Sustainable Chem. Eng.

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Acid gas absorption by ionic liquids (ILs) has arisen as a promising alternative technique for biogas or natural gas upgrading. In the present work, IL-based blends are evaluated for potential thermodynamic/ kinetic synergistic effects on hydrogen sulfide (H 2 S) capture through physical and/or chemical absorption. First, a molecular simulation analysis by means of COSMO-RS was used to select IL-based blends with enhanced H 2 S absorbent thermodynamic properties. Physical absorption parameters of reference (K Henry ) for H 2 S in several IL-based blends were calculated at 298 K, involving both IL mixtures and conventional industrial absorbents (tetraglyme (TGM)) with ILs at different compositions. A Henry's constant deviation parameter (ΔH K Henry H 2 S ) was employed to analyze the nonideal effects of the mixture on H 2 S gas solubility in IL-based blends. In addition, the viscosities and diffusivities of the IL-based blends were estimated as key parameters controlling H 2 S diffusion and absorbent uptake rates. From this analysis, a sample of IL-based blends with promising thermodynamic and kinetic properties was selected for H 2 S physical absorption. A process simulation analysis using the COSMO-based/Aspen Plus methodology was then carried out and the selected absorbents were evaluated by modeling H 2 S capture in an industrial-scale commercial packed column. One IL, 1-butyl-3-methylimidazoium acetate ([Bmim][OAc]), presenting high H 2 S chemical absorption and a low viscous industrial solvent (TGM) were also included. The strong kinetic control of H 2 S capture by physical absorption indicated the limited potential performance of IL-based blends or neat ILs in industrial equipment. In contrast, the COSMO/Aspen analysis revealed that adequate formulations based on [Bmim][OAc] and TGM present enhanced H 2 S absorbent properties compared to the neat compounds. These computational results may be used to guide future experimental research to design new H 2 S absorbents, reducing the highly demanding experimental input.

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Section: Resultsmentioning

confidence: 72%

Section: Introductionmentioning

confidence: 99%

Process Analysis of Ionic Liquid-Based Blends as H₂S Absorbents: Search for Thermodynamic/Kinetic Synergies

Lemus

Santiago

Hospital-Benito

et al. 2021

ACS Sustainable Chem. Eng.

View full text Add to dashboard Cite

show abstract

“…As shown in Figures 2A, B (see Tables S5 and S6 for detailed data), the COSMO‐SAC‐UNIFAC model is significantly better than the UNIFAC(0) model, which confirmed that COSMO‐SAC‐UNIFAC can serve as a relatively accurate VLE prediction method for mixed systems containing ILs. Its prediction capacity for the GLE of gas‐IL systems was further validated by comparison with experimental data 102–105 and the values predicted by the UNIFAC, COSMO‐SAC‐UNIFAC, and UNIFAC(0) models, as shown in Figures 2C, D (see Tables S7 and S8 for detailed data). Compared to UNIFAC, COSMO‐SAC‐UNIFAC has a slightly poorer prediction capacity, but it is stronger than that of the UNIFAC(0) model.…”

Section: Combined Models For Ilsmentioning

confidence: 84%

“…VLE of binary mixtures of (A) pyridine (1) + [EMIM][SCN] (2) and (B) thiophene (1) + [BMIM][PF 6 ] (2) as well as GLE of binary mixtures of (C) H 2 S (1) + [BMIM][TFO] (2) and (d) CH 2 F 2 (1) + [C 3 MPY][Tf 2 N] (2). Points, experimental data; 102–105 lines, values predicted by the predictive models…”

Section: Combined Models For Ilsmentioning

confidence: 99%

Predictive molecular thermodynamic models for ionic liquids

Wei

Chen

et al. 2022

AIChE Journal

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Predictive molecular thermodynamic models can bridge the gap between the microscopic molecular level and macroscopic system scale. Over the past few decades, ionic liquids (ILs), as a class of green solvents and functional materials, have received widespread research interest in the field of chemical processing owing to their unique physicochemical merits. This review aims to provide an easy‐to‐read and exhaustive reference regarding state‐of‐the‐art predictive thermodynamic models for ILs, with more focuses on UNIFAC‐ and COSMO‐based models and various applications involving phase equilibrium prediction, guidance for IL screening and design, and building equilibrium stage models for separation processes. This review provides a theoretical perspective on the structure–property relationships between molecular structures and phase behaviors for the systems and the constituted components covering a multi‐scale viewpoint from molecular level to industrial scale. Moreover, the predictive capacities of different thermodynamic models are comprehensively compared.

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“…In the past few years, many experimental studies were conducted to estimate the solubility of acid gases in ILs [1,6,8,10,18,19], especially the carbon dioxide solubility [20][21][22][23][24]. The obtained results confirmed the ILs to be very efficient in carbon dioxide removal.…”

Section: Introductionmentioning

confidence: 84%

Rigorous Connectionist Models to Predict Carbon Dioxide Solubility in Various Ionic Liquids

et al. 2019

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Estimating the solubility of carbon dioxide in ionic liquids, using reliable models, is of paramount importance from both environmental and economic points of view. In this regard, the current research aims at evaluating the performance of two data-driven techniques, namely multilayer perceptron (MLP) and gene expression programming (GEP), for predicting the solubility of carbon dioxide (CO 2 ) in ionic liquids (ILs) as the function of pressure, temperature, and four thermodynamical parameters of the ionic liquid. To develop the above techniques, 744 experimental data points derived from the literature including 13 ILs were used (80% of the points for training and 20% for validation). Two backpropagation-based methods, namely Levenberg-Marquardt (LM) and Bayesian Regularization (BR), were applied to optimize the MLP algorithm. Various statistical and graphical assessments were applied to check the credibility of the developed techniques. The results were then compared with those calculated using Peng-Robinson (PR) or Soave-Redlich-Kwong (SRK) equations of state (EoS). The highest coefficient of determination (R 2 = 0.9965) and the lowest root mean square error (RMSE = 0.0116) were recorded for the MLP-LMA model on the full dataset (with a negligible difference to the MLP-BR model). The comparison of results from this model with Appl. Sci. 2020, 10, 304 2 of 18 the vastly applied thermodynamic equation of state models revealed slightly better performance, but the EoS approaches also performed well with R 2 from 0.984 up to 0.996. Lastly, the newly established correlation based on the GEP model exhibited very satisfactory results with overall values of R 2 = 0.9896 and RMSE = 0.0201.

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Solubility of carbon dioxide and hydrogen sulfide in the ionic liquid 1-butyl-3-methylimidazolium trifluoromethanesulfonate

Cited by 44 publications

References 63 publications

Process Analysis of Ionic Liquid-Based Blends as H₂S Absorbents: Search for Thermodynamic/Kinetic Synergies

Process Analysis of Ionic Liquid-Based Blends as H₂S Absorbents: Search for Thermodynamic/Kinetic Synergies

Predictive molecular thermodynamic models for ionic liquids

Rigorous Connectionist Models to Predict Carbon Dioxide Solubility in Various Ionic Liquids

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Solubility of carbon dioxide and hydrogen sulfide in the ionic liquid 1-butyl-3-methylimidazolium trifluoromethanesulfonate

Cited by 44 publications

References 63 publications

Process Analysis of Ionic Liquid-Based Blends as H2S Absorbents: Search for Thermodynamic/Kinetic Synergies

Process Analysis of Ionic Liquid-Based Blends as H2S Absorbents: Search for Thermodynamic/Kinetic Synergies

Predictive molecular thermodynamic models for ionic liquids

Rigorous Connectionist Models to Predict Carbon Dioxide Solubility in Various Ionic Liquids

Contact Info

Product

Resources

About

Process Analysis of Ionic Liquid-Based Blends as H₂S Absorbents: Search for Thermodynamic/Kinetic Synergies

Process Analysis of Ionic Liquid-Based Blends as H₂S Absorbents: Search for Thermodynamic/Kinetic Synergies