Viscosity Of Ionic Liquids Research Articles

Viscosity and relative viscosity of hydrophobic imidazolium type ionic liquids with dimethyl carbonate

The viscosity of four dilution solution systems was determined for ionic liquids (ILs) with Dimethyl Carbonate (DMC) at lower concentration from 288.15 K to 313.15 K. The ILs include 1-ethyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([C2mim][NTf2]), 1-butyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([C4mim][NTf2]), 1-ethyl-2,3-dimethylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([C2mmim][NTf2]), and 1-butyl-2,3-dimethylimidazolium bis[(trifluoromethyl)sulfonyl]imide ([C4mmim][NTf2]). The viscosities of systems have been discussed at studied concentration from 288.15 to 313.15 K. The temperature dependence on viscosities was fitted according to the Vogel-Fulcher-Tammann equation. The activation energies for viscous flow have been obtained from Arrhenius equation at different concentration range. The relative viscosities (ηr) were also calculated and analyzed according to the Jones–Dole equation at different molar concentration ranges. The slopes of the parameter, B-coefficient/dm3·mol−1, dependence on temperature, T/K have also been discussed according to the methyl and methylene groups introduction. The effects of methyl or methylene group introduction on ILs cation have also been discussed to solute–solute or solute–solvent interactions.

Synthesis of a series of novel dihydro-[1,2,4]triazolo [1,5-a]pyrimidine scaffolds: Dual solvent-catalyst activity of a low viscous and acid-functionalized ionic liquid

The viscosity of neat ionic liquids is very important for their application in organic synthesis as a solvent because most of the neat ionic liquids are very viscous, which would result in the less efficient mass transfer of reactants. In the present study, a series of novel dihydro-[1,2,4]triazolo[1,5-a]pyrimidines were prepared using a low viscous and acid-functionalized ionic liquid. Our results showed that new ionic liquid can act as a green solvent and acid catalyst due to low viscosity and acid functionality. The products were simply extracted and the ionic liquid was retrieved several times without reducing its catalytic efficiency. The current application of TMDPS in the one-pot multicomponent reactions as dual solvent-catalyst highlights the importance of low viscous acid-functionalized ionic liquids in organic synthesis, and we hope that further research will be conducted in the future to finding other applications of TMDPS with promising results.

The effect of ionic liquid on the structure of active site pocket and catalytic activity of a β-glucosidase from Halothermothrix orenii

Abstract Understanding the inhibition of cellulase activity in the presence of ionic liquids (IL) is extremely important towards engineering IL tolerant enzymes for biomass saccharification and subsequent biofuel production. Here we report the all-atom molecular dynamics simulations of a highly active and thermostable GH1 β-glucosidase (EC 3.2.1.21) B8CYA8 from Halothermothrix orenii in the presence of the IL, 1-ethyl-3-methylimidazolium chloride ([EMIM][Cl]). In the presence of IL, we observed a lack of destabilization of the overall protein structure but instead a localized increase in fluctuations of active site pocket residues corresponding to the loop region, gatekeeper region, aglycone binding site, and glycone binding site. The role of specific residues was confirmed by the Principal Component Analysis (PCA) and Chemical Shift Perturbation (CSP) analyses. Since the enzymatic saccharification requires the proper arrangement of catalytic side chains, residue fluctuation within the active site tunnel affects the reaction rate. Indeed, while B8CYA8 exhibits very high IL tolerance, high concentrations of IL inhibit the enzyme, our analyses show that in high concentrations of IL, the IL accumulates at the active site pocket entrance and near the active site catalytic residues to restrict substrate accessibility to the catalytic site and decreases enzyme activity. Unlike the reaction product glucose, the IL does not change the overall tunnel diameter to constrict substrate access. To understand how IL viscosity may affect enzyme behavior, we determined the self-diffusion constant and show that the presence of IL has a significant effect on substrate access to the catalytic site due to the low diffusivity of the substrate in IL. These results highlight the role played by the residues in active site pocket and the IL properties and may guide in the design of better protein and IL pairs for efficient catalysis.

Study of Ionic Liquids (AIL and PIL) Viscosity and its Functional Groups under Heat Treatment on Cutting Tool Surface Using Fourier-Transform Infrared Spectroscopy (FTIR)

This study was conducted to investigate the efficiency of Minimum Quantity Lubrication (MQL) technique by using Modified Jatropha Oil (MJO) bio-based lubricant with the presence of 10% Ammonium Ionic Liquid (MJO+AIL10%) and 1% Phosphonium Ionic Liquid (MJO+PIL1%) additives respectively at various temperature of 200 °C, 300 °C and 400 °C heat treatment to determine the ability to exhibit corrosion and wear throughout the process. Fourier-Transform Infrared Spectroscopy (FTIR) analysis revealed prominent peaks of functional groups in these bio-lubricants; esters (C-O) and (C=O), alkanes (C-H), hydroxide (O-H), and nitrile groups deposited on the cutting tool surface. Initially, nitrile group is detected on cutting tool surface without lubricants at 2200 to 2300 absorption band reduced to lower intensity and most likely concealed by MJO+AIL10% compared to MJO+PIL1% where the nitrile group remains reflected in FTIR spectrum. In this work, it is proved that MJO+AIL10% has higher viscosity as compared to MJO+PIL1%. in the context of functional groups and supported the previous study on MJO+AIL10% as corrosion inhibitor.

A Pictorial View of Viscosity in Ionic Liquids and the Link to Nanostructural Heterogeneity.

Prototypical ionic liquids (ILs) are characterized by three structural motifs associated with (1) vicinal interactions, (2) the formation of positive-negative charge-alternating chains or networks, and (3) the alternation of these networks with apolar domains. In recent articles, we highlighted that the friction and mobility in these systems are nowhere close to being spatially homogeneous. This results in what one could call mechanical heterogeneity, where charge networks are intrinsically stiff and charge-depleted regions are softer, flexible, and mobile. This Letter attempts to provide a clear and visual connection between friction-associated with the dynamics of the structural motifs (in particular, the charge network)-and recent theoretical work by Yamaguchi linking the time-dependent viscosity of ILs to the decay of the charge alternation peak in the dynamic structure function. We propose that charge blurring associated with the loss of memory of where positive and negative charges are within networks is the key mechanism associated with viscosity in ILs. An IL will have low viscosity if a characteristic charge-blurring decorrelation time is low. With this in mind, engineering new low-viscosity ILs is reduced to understanding how to minimize this quantity.

Process analysis overview of ionic liquids on CO2 chemical capture

A process analysis overview of the ionic liquids (ILs) performance as chemical absorbents in post-combustion, biogas and pre-combustion CO2 capture systems was carried out. Six representative ILs, among them carboxylate, aminoacid and aprotic heterocyclic anion-based ILs -with remarkably different CO2 absorption thermodynamics and kinetics- were selected. COSMO-based/Aspen Plus methodology, supported with available experimental data, was successfully applied to design the absorption and regeneration stages in commercial packed columns to reach a 90% CO2 recovery at different CO2 partial pressures and given operating conditions, for comparison purposes. The IL performance in CO2 capture process was evaluated by means of solvent need, energy consume and column size. The CO2-IL reaction enthalpy and IL viscosity were identified as key properties to guide solvent selection. For the considered ILs, increasing the reaction exothermicity means lower solvent, energy and equipment requirements as liquid viscosity descends, overcoming mass transfer limitations at adiabatic conditions. The CO2 capture process efficiency was successfully related to the thermodynamic gap capacity given by CO2-IL isotherms at the absorption/regeneration operating conditions. AHA-IL family is aimed as a promising alternative to industrial CO2 chemical absorbent benchmark (aqueous amine solution) due to their advantageous key properties: moderate viscosity and adequate compromise between high CO2 solubility and reaction enthalpy. Current results indicated the technical viability of ILs-based CO2 capture processes compared to available technologies, but further analysis (i.e cost estimations, environmental impacts and life cycle assessment) are required to ensure the sustainability of a new process.

COSMO‐RS based ionic liquid screening for the separation of acetonitrile and ethanol azeotropic mixture

AbstractBACKGROUNDThe selection of competent entrainer is very important for separating azeotrope systems by extractive distillation. Ionic liquids (ILs) are outstanding entrainers due to their excellent properties. However, it is time‐consuming to choose suitable ILs from the huge database of anions and cations. Herein, the selectivity and viscosity of ILs were combined as double standards to select suitable ILs for the separation of acetonitrile and ethanol mixture.RESULTSThe selectivity and viscosity of 450 ILs (25 cations and 18 anions) were predicted based on Conductor‐like Screening Model for Real Solvents (COSMO‐RS). 1‐Butyl‐3‐methylimidazolium acetate [BMIM][Ac] was selected as a potential entrainer due to its higher selectivity and lower viscosity and [BMIM][Cl] was chosen as a comparison item as ILs with [Cl]− anion have separation performance next to [Ac]−‐based ILs. The vapor–liquid equilibrium (VLE) data of the acetonitrile + ethanol + ILs systems were determined at 101.3 kPa and correlated with the non‐random two‐liquid (NRTL) model. The result showed that the addition of the two ILs produced a salting‐out effect on acetonitrile and enhanced the relative volatility of acetonitrile to ethanol. Furthermore, [BMIM][Ac] exhibited better separation performance than [BMIM][Cl] and our previous reported ILs, which are consistent with the predicted results. The reduced density gradient (RDG) method indicated that hydrogen bonding dominated the interactions between ethanol and IL.CONCLUSION[BMIM][Ac] is a superior entrainer for the separation of acetonitrile–ethanol azeotrope. Compared to the previously studied ILs, there is a stronger hydrogen bond between ethanol and [BMIM][Ac]. This makes ethanol ‘bundled’ and acetonitrile more volatile, resulting in the superior separation performance of [BMIM][Ac]. © 2019 Society of Chemical Industry

Phase transition of maize starch in aqueous ionic liquids: Effects of water:ionic liquid ratio and cation alkyl chain length

The thermal phase transition behavior of maize starch in water:ionic liquid (IL) mixtures was investigated. With decreasing water:IL molar ratio to 10:1, the endothermic transition shifted to higher temperatures, and then to lower temperatures at 5:1 water:IL ratio. At 2:1 water:IL ratio, an exothermic transition occurred at a lower temperature than gelatinization temperature of starch in pure water. At the same water:IL ratios (35:1 to 5:1), the endothermic transition temperatures of starch increased with decreasing alkyl chain length of the cation, whereas an opposite trend was found for the exothermic transition at 2:1 water:IL ratio. Rheological, 1H NMR and FTIR analyses of water:IL mixtures showed that with decreasing water:IL ratio, the viscosity of water:IL mixture and the interactions between cation and anion increased, whereas the interactions between IL and water increased and then decreased. The endothermic transition of starch in water:IL mixtures of 35:1 to 5:1 was affected by the water availability for gelatinization. However, the exothermic transition of starch in water:IL mixtures of 2:1 was mainly caused by the interactions between IL and starch and viscosity of water:IL mixtures.

Desulfurization intensification by ionic liquid in a rotating packed bed

Desulfurization by ionic liquids (ILs) has attracted wide attention since ILs as green solvents can be recycled after desorption. However, the high viscosities of ILs limit the sulfur dioxide (SO2) absorption in gas-liquid contactors. In this work, a rotating packed bed (RPB) with excellent mass transfer performance was employed for SO2 removal with caprolactam tetrabutyl ammonium bromide ([CPL][TBAB]) IL. Effects of rotational speed, temperature, liquid flow rate, and gas flow rate on the desulfurization efficiency were systematically studied. By optimization of the solvents, the desulfurization efficiency remains almost unchanged after multiple absorption and regeneration cycles, and the energy consumption during desorption process can also be reduced. These results indicated that the RPB combined with ILs has promising prospects for SO2 absorption and desorption in sulfuric acid plants.

Volumetric, acoustic and viscometric investigation of some choline amino acid ionic liquids in aqueous solutions of polypropylene glycol 400 and polyethylene glycol 400

Present study reports density (ρ), ultrasonic velocity (u), and viscosity (η) for some choline amino acid ionic liquids, [Ch][AA]-ILs, including choline glycine, choline L-valine and choline L-proline in aqueous solutions of two water soluble polymers, i.e. polypropylene glycol 400 (PPG400) and polyethylene glycol 400 (PEG400) with different mass fractions of polymer, w/w = (0.025, 0.050 and 0.075), at 298.15 K under atmospheric pressure (≈85 kPa). The experimental densities and sound speeds were used for calculation the apparent molar volume (Vφ), limiting apparent molar volume (Vφ0), apparent molar isentropic compressibility (κφ), limiting apparent molar isentropic compressibility (κφ0), and also the transfer molar volume (ΔtranVφ0) and isentropic compressibility (Δtranκφ0) of [Ch][AA] from water to aqueous polymer solutions. Moreover, the viscosity B-coefficient, hydration number (nH), transfer viscosity B-coefficient (ΔtranB), free energies of activation per mole of solvent (Δμ10≠) and solute (Δμ20≠) have been computed by the help of experimental viscosities measured for the studied solutions. These quantities are useful for evaluation the ILs solvation behaviour, their structure-making or breaking abilities in the presence of polymer in water medium and also the solute-solute or solute-solvent interactions exists in aqueous ([Ch][AA] + polymer) solutions. The results indicated that the IL-water interactions are more favourable in the presence of PPG400 and follow the order: [Ch][Gly] > [Ch][L-Pro] > [Ch][L-Val]. Inversely, the IL-water interactions become weaker by ILs transferring from water to aqueous PEG400 solutions.

Viscosities of 2-hydroxy ethylammonium formate ionic liquid from 0.1 MPa to 40 MPa: Measurement and modelling

This work extended the measurements of dynamic viscosities of 2-hydroxy ethylammonium formate (2-HEAF) ionic liquid to high-pressure. The dynamic viscosities were measured in (298.15–328.15) K range and pressures from (0.1 to 40) MPa with the uncertainties within ±(0.85–5.3) mPa s. The experimental data were correlated/predicted using a two-parameter empirical equation as well as semi-theoretical model based on the rough-hard-sphere theory (RHS) with the average absolute relative deviation of 1.14% and 2.18%, respectively. The RHS model used two molecular parameters as well as the liquid densities, for which the values were estimated from perturbed hard-sphere equation of state. The experimental results have also been compared with those coming from the previously reported molecular dynamics results. Additionally, molecular dynamics results allowed a nanoscopic level analysis of the main features controlling viscosity in terms of hydrogen bonding properties and changes with temperature and pressure.

Thermophysical properties of 4-dimethylaminopyridine based ionic liquids

In this study, a molecular simulation (Gaussian03) was used to analyze the chemical structure of 4-dimethylaminopyridine (DMAP) to investigate its use for the synthesis of ionic liquids (ILs). Based on DMAP, a series of new ILs was prepared and characterized by fourier transform infrared spectroscopy (FT-IR), 1H nuclear magnetic resonance (1H-NMR), thermogravimetric analysis (TGA), and differential scanning calorimeter (DSC). The density data of the studied ILs were measured from 328.15 K to 358.15 K, p = 0.101 MPa. It is shown that density decreases with an increase in the temperature and the alkyl chain length of cations. And density is also affected by the anion type. Furthermore, the volume of ions, NBO charges, and the interactions of anions and cations were calculated by Gaussian03 to explain the obtained density results. The second-order polynomial equation was adopted to correlate the relationship of density and temperature. Then, an isobaric thermal expansion coefficient, molecular volume, and lattice potential energy were obtained from the density data. Viscosity was determined from 323.15 K to 368.15 K, p = 0.101 MPa. It is determined that the viscosity of ILs decreases with an increase in the temperature but increases with an increase in the alkyl chain length of cations. The temperature dependence of viscosity was described by the Vogel-Fulcher-Tamman (VFT) model, and the activation energy of viscous flow (Eη) was obtained. Furthermore, the decomposition temperature (Td), glass transition temperature (Tg), and melting temperature (Tm) of ILs were obtained from the results of TGA and DSC.

Developing a new correlation for the aliphatic and aromatic hydrocarbon diffusion coefficients at infinite dilution in ionic liquids

In this work the Taylor dispersion technique has been used to measure the diffusion coefficients of n-heptane and toluene at infinite dilution in four ionic liquids, namely 1-ethyl-3-methylimidazolium thiocyanate ([emim][SCN]), 1-ethyl-3-methylimidazolium tricyanomethanide ([emim][TCM]), 1-butyl-3-methylimidazolium tricyanomethanide ([bmim][TCM]), and 1-butyl-4-methylpyridinium tricyanomethanide ([4bmpy][TCM]), at the range temperatures from (298.2–333.2) K. The hydrocarbon diffusion is faster at higher temperatures because of the lower ionic liquid viscosity, and toluene diffuses faster than n-heptane due to its smaller molecular volume. In addition, it is seen that the values of the n-heptane diffusion coefficients decrease with an increase in the molecular weight and molar volume of the ionic liquid. The same is observed for the diffusion coefficients of toluene in the most viscous ionic liquids ([bmim][TCM], [4bmpy][TCM] and [4empy][Tf2N]), but, conversely, they increase for the least viscous ionic liquids ([emim][SCN], [emim][DCA], and [emim][TCM]). This behavior suggests that the strength of the toluene-ionic liquid chemical interactions have a significant effect on diffusion. A new empirical correlation has been proposed as a variation of the Wilke-Chang equation. Two additional variables have been introduced in this correlation; the molar fraction of the maximum hydrocarbon solubility, to take into account the toluene-ionic liquid interactions, as well as the molar volume of the ionic liquid, because of the huge difference between them and the solute. This new correlation satisfactorily fits the experimental data with an average deviation of 9.6%.

Ion conduction and relaxation mechanism in ionogels embedded with imidazolium based ionic liquids

The impact of physicochemical properties of imidazolium based different ionic liquids such as BDMIMBF4, BMIMBF, and EMIMBF4 on the ion conduction and relaxation mechanisms in ionogels is investigated using broadband dielectric spectroscopy. The complex conductivity isotherms of these ionogels are analyzed using a universal power law coupled with a modified Poisson-Nernst-Planck model for the contribution of electrode polarization dominated in the low frequency region. The effect of electrode polarization is analyzed by using the Macdonald-Coelho model to determine free-ion diffusivity and number density in these ionogels. The relaxation process of ions is also systematically studied using electric modulus spectroscopy over wide frequency and temperature ranges. The temperature dependence of the ionic conductivity, free-ion diffusivity, and relaxation times follows the Vogel-Tammann-Fulcher relationship, indicating existence of coupling between the ion transport and segmental dynamics in these ionogels. The EMIMBF4 ionic liquid doped ionogel shows the highest ionic conductivity, lowest relaxation time, highest free-ion diffusivity and highest number density due to the smallest size of cations, highest static dielectric constant, and lowest viscosity of the EMIMBF4 ionic liquid. It is observed that the stretched exponents for different ionogels obtained from Havriliak-Negami and Kohlrausch-Williams-Watts fits of electric modulus are lower than unity, indicating highly nonexponential relaxation in the investigated ionogels.

Effects of the Water Content on the Transport Properties of Ionic Liquids

Ionic liquids (ILs) have been applied in many fields in recent years, but the high viscosity of ILs has become an important factor hindering the further implementation of ILs. ILs/water binary mixtures often show a lower viscosity than pure ILs. However, the general effects of the water content on the viscosity remain unclear. In this work, the viscosities and self-diffusivity of a series of [Cnmim][Ac] (1-alkyl-3-methyl imidazole acetate) ILs were computed by molecular dynamics simulations with a water mass percentage of 0.02–10%. The results show a general rule that the viscosities of all [Cnmim][Ac] ILs (n = 1–6) first increase and then decrease by adding a certain amount of water, which correlate well with the corresponding reciprocals of self-diffusion coefficients. Interestingly, the inflection points of the viscosity gradually move forward in the direction of a lower water content when increasing the chain length, which is the result of increased hydrophobicity. Structural analysis shows that the chainlike structure of anion···water···anion is the key reason for the increase-to-decrease behavior of viscosity when water is added. Moreover, the sharp peaks of radial distribution functions between water and Ac– go up first and then move down, and the peak positions follow the same trend of inflection points.

Insight into the Relationship between Viscosity and Hydrogen Bond of a Series of Imidazolium Ionic Liquids: A Molecular Dynamics and Density Functional Theory Study

The viscosity of ionic liquids (ILs) is an important factor for their industrial applications, which determines mass transfer efficiency. In this work, the relationship between molecular structures and viscosity for three imidazolium-based ILs is investigated by molecular dynamics simulations and density functional theory. The shear viscosity was calculated by using periodic perturbation method, and accurate viscosities are obtained with less than 13% errors as compared to experimental values. Radial distribution functions and space distribution functions reveal that viscosities are correlated strongly to the local structures of ion pairs. Especially, the local aggregation of anions in certain sites of cations prevents movements of the ion pairs, which increase the viscosities of ILs. DFT calculations were further performed to analyze the effects of hydrogen bonds on the viscosities. The results show that asymmetrically distributed interaction sites lead to the high viscosities, which could be used as a rule of thumb for the future design of ILs with target viscosity.

Hydroxyl Functionalized Pyridinium Ionic Liquids: Experimental and Theoretical Study on Physicochemical and Electrochemical Properties.

Structurally modified hydroxyl functionalized pyridinium ionic liquids (ILs), liquid at room temperature, were synthesized and characterized. Alkylated N-(2-hydroxyethyl)-pyridinium ILs were prepared from alkylpyridines via corresponding bromide salts by N-alkylation (65–93%) and final anion exchange (75–96%). Pyridinium-alkylation strongly influenced the IL physicochemical and electrochemical properties. Experimental values for the ILs physicochemical properties (density, viscosity, conductivity, and thermal decomposition temperature), were in good agreement with corresponding predicted values obtained by theoretical calculations. The pyridinium ILs have electrochemical window of 3.0–5.4 V and were thermally stable up to 405°C. The IL viscosity and density were measured over a wide temperature range (25–80°C). Pyridine alkyl-substitution strongly affected the partial positive charge on the nitrogen atom of the pyridinium cations, as shown by charge distribution calculations. On-going studies on Mg complexes of the new ILs demonstrate promising properties for high current density electrodeposition of magnesium.

A smart friction control strategy enabled by CO2 absorption and desorption

Intelligent control of friction is an attractive but challenging topic and it has rarely been investigated for full size engineering applications. In this work, it is instigated if it would be possible to adjust friction by controlling viscosity in a lubricated contact. By exploiting the ability to adjust the viscosity of the switchable ionic liquids, 1,8-Diazabicyclo (5.4.0) undec-7-ene (DBU)/ glycerol mixture via the addition of CO2, the friction could be controlled in the elastohydrodynamic lubrication (EHL) regime. The friction decreased with increasing the amount of CO2 to the lubricant and increased after partial releasing CO2. As CO2 was absorbed by the liquid, the viscosity of the liquid increased which resulted in that the film thickness increased. At the same time the pressure-viscosity coefficient decreased with the addition of CO2. When CO2 was released again the friction increased and it was thus possible to control friction by adding or removing CO2.

Density, Viscosity, Electrical Conductivity, and Surface Tension of Chelate-Based Ionic Liquids [C10mim][M(hfac)3] (M = Co, Ni, Cu) at Different Temperatures

Densities, viscosities, electrical conductivities, surface tensions, and melting points of chelate-based ionic liquids [C10mim][M(hfac)3] (M = CoII, NiII, CuII; hfac = hexafluoroacetylacetonate; C1...

Assessment of ionic liquids as H2S physical absorbents by thermodynamic and kinetic analysis based on process simulation

A comprehensive evaluation of ionic liquids (ILs) as potential H2S absorbents was performed using both molecular and process simulation. First, the Conductor-like-Screening MOdel for Real Solvents (COSMO-RS method) was applied to select promising ILs absorbents and to understand the H2S gas solubility from a molecular point of view. The ILs screening more than 700 ionic combinations determines that H2S physical absorption is mainly controlled by the hydrogen-bond acceptor capacity of the anion, due to the easily hydrogen bond formation when mixed with the acidic solute. Based on molecular simulation analysis, 6 ILs of different nature were evaluated in a typical industrial packed absorption column using COSMO-based/Aspen Plus methodology. Equilibrium based simulations demonstrated higher H2S separation efficiency (i.e. lower solvent expenses and smaller equipment sizes) when increasing H2S absorption capacity of the IL solvent. In contrast, rigorous process simulation analysis (including kinetic equations) reveals a strong mass transfer kinetic control in the H2S absorption in commercial packed column, which severely limits the maximum H2S absorption given by thermodynamics. As a result, ILs that present the best performance in the thermodynamic aspect, become worse for the operation. In fact, it was found that H2S recovery at given operating conditions increases when decreasing the viscosity of IL, being 1-ethyl-3-methylimidazolium dicyanamide, the one that presents the best absorbent performance, requiring the lowest operating temperatures and liquid volume flows. Lastly, the absorption operation was designed to achieve fixed H2S recovery using different liquid/gas feed ratios, resulting in column heights and diameters inside the typical range marked by heuristic rules for usual industrial packed columns. In sum, current prospective study based on COSMO-RS and Aspen Plus have been proved as a useful tool to analyze the potential industrial application of ILs in the H2S capture and to select the most adequate ILs, before starting with experimental tests, highly demanding in cost and time.