Solubility prediction of CO 2 , CH 4 , H 2 , CO and N 2 in Choline Chloride/Urea as a eutectic solvent using NRTL and COSMO-RS models

Kamgar, Amin; Mohsenpour, Sajjad; Esmaeilzadeh, Feridun

doi:10.1016/j.molliq.2017.09.101

Cited by 68 publications

(48 citation statements)

References 27 publications

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“…The AAE of the solubility of CO 2 at P < 5 bar is 0.005 and the RMSD is 0.019, whereas the predictions of CO 2 solubility at P > 9 bar achieve the lowest accuracy of 0.15 RMSD and 0.03 AAE. These results confirm that the COSMO-RS model is able to provide good predictions only at low pressure as suggested by Kamgar et al [30]. More specifically, for amine-based DESs (e.g., DES15 and DES17), it was found that the prediction values were mostly more than the values reported in the literature.…”

Section: Plos Onesupporting

confidence: 89%

“…COSMO-RS is a thermodynamic model based on quantum chemistry that can be used to estimate the chemical potential of molecules in liquids; In addition, other properties such as solubility, activity, and vapor pressure can be calculated using chemical potential [30]. The attractiveness of this method is that it is purely predictive, based on first principles, and does not require group parameters or any system-specific adjustments [23,31].…”

Section: Cosmo-rs Model Developmentmentioning

confidence: 99%

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Polyethylene glycol-based deep eutectic solvents as a novel agent for natural gas sweetening

et al. 2020

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Deep eutectic solvents (DESs) have received significant attention as potential extracting agents in recent years due to their favorable characteristics including low cost, easy preparation and environmentally safe starting materials. Experimentally screening for highly efficient DESs meeting various requirements for natural gas sweetening remains a challenging task. Thus, an extensive database of estimated Henry's law constants (H i) and solubilities (x i) of CO 2 in 170 different DESs at 25˚C has been constructed using the COSMO-RS method to select potential DESs. Based on the COSMO-RS study, three DESs, namely tetrabutylammonium bromide (TBAB)+polyethylene glycol (PEG-8) (on a molar basis 1:4), TBAB+octanoic acid (OCT) (1:4), and methyltriphenylphosphonium bromide (MTPB)+PEG-8 (1:10), were chosen for further experimentation up to 2 bar at 25˚C using a vapor-liquid equilibria (VLE) apparatus. Reliable thermophysical properties were determined experimentally, and a detailed equilibrium-based model was developed for one of the glycol-based DESs (i.e., TBAB+PEG-8 (1:4)). This information is an essential prerequisite for carrying out process simulations of natural gas sweetening plants using ASPEN PLUS. The simulation results for the proposed DES were compared to those of monoethylene glycol (MEG). Here, we find that the aqueous TBAB+PEG-8 (1:4) solvent shows~60% lower total energy consumption and higher CO 2 removal when compared to those using the MEG solvent.

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Section: Plos Onesupporting

confidence: 89%

Section: Cosmo-rs Model Developmentmentioning

confidence: 99%

Polyethylene glycol-based deep eutectic solvents as a novel agent for natural gas sweetening

et al. 2020

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“…It can be found that, with the corrected COSMO-RS, i.e., the COSMO-RS with a temperature-pressure-dependent parameter, the predicted logarithmic CO 2 solubilities (square symbol in Figure 3) are in agreement with the experimental results, with much smaller ARDs of 6.5, 4.8, 6.5, and 4.5% for these four groups of DESs compared to the ARDs with the original COSMO-RS. According to the results listed in Tables S1-S4, the ARD decreases with increasing temperature, which agrees with the observation by Kamgar et al (2017b). As shown in Table 4, the adjustable parameters A (K), B (KPa −1 ), and C in four corrected Equations 3-6 are almost linearized with the mole ratios.…”

Section: Cosmo-rs Correction For Co 2 Solubilitysupporting

confidence: 87%

“…As shown in Figure 1, systematic deviations can be observed, i.e., all the COSMO-RS predictions are higher than the experimental results. With increasing pressure and decreasing temperature, the discrepancies become larger, which is consistent with the observation by Kamgar et al (2017b). This indicates that using the COSMO-RS with the parameters obtained from the conventional compound systems to predict the thermodynamic properties of DESs will lead to large deviations, which was also pointed out by others (Han et al, 2018).…”

Section: Co 2 Solubility With Cosmo-rssupporting

confidence: 87%

“…However, using COSMO-RS to predict the CO 2 solubility or the Henry's constant of CO 2 in DESs is still scarce. To the best of our knowledge, only Kamgar et al (2017b) predicted CO 2 solubility in the DES of ChCl-Urea (1:2) with COSMO-RS, demonstrating a reliable prediction only at low pressures and high temperatures, where the gas could be assumed to be an ideal gas. No report is available to predict the Henry's constants of CO 2 in DESs and compare with the experimental results for verification.…”

Section: Introductionmentioning

confidence: 93%

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Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS

Liu

Sun

et al. 2020

Front. Chem.

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In this work, 502 experimental data for CO 2 solubilities and 132 for Henry's constants of CO 2 in DESs were comprehensively summarized from literatures and used for further verification and development of COSMO-RS. Large systematic deviations of 62. 2, 59.6, 63.0, and 59.1% for the logarithmic CO 2 solubilities in the DESs (1:2, 1:3, 1:4, 1:5), respectively, were observed for the prediction with the original COSMO-RS, while the predicted Henry's constants of CO 2 in the DESs (1:1.5, 1:2, 1:3, 1:4, 1:5) at temperatures ranging of 293.15-333.15 K are more accurate than the predicted CO 2 solubility with the original COSMO-RS. To improve the performance of COSMO-RS, 502 data points of CO 2 solubility in the DESs (1:2, 1:3, 1:4, 1:5) were used for correcting COSMO-RS with a temperature-pressure dependent parameter, and the CO 2 solubility in the DES (1:6) was predicted to further verify the performance of the corrected model. The results indicate that the corrected COSMO-RS can significantly improve the model performance with the ARDs decreasing down to 6.5, 4.8, 6.5, and 4.5% for the DESs (1:2, 1:3, 1:4, and 1:5), respectively, and the corrected COSMO-RS with the universal parameters can be used to predict the CO 2 solubility in DESs with different mole ratios, for example, for the DES (1:6), the corrected COSMO-RS significantly improves the prediction with an ARD of 10.3% that is much lower than 78.2% provided by the original COSMO-RS. Additionally, the result from COSMO-RS shows that the σ-profiles can reflect the strength of molecular interactions between an HBA (or HBD) and CO 2 , determining the CO 2 solubility, and the dominant interactions for CO 2 capture in DESs are the H-bond and Van der Waals force, followed by the misfit based on the analysis of the predicted excess enthalpies.

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Halogen Bonding in Dithiane/Iodofluorobenzene Mixtures: A New Class of Hydrophobic Deep Eutectic Solvents

et al. 2021

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While research into deep eutectic solvents (DESs) has expanded over the previous two decades, the focus has remained on the utilization of hydrogen bond donors in these systems. Additionally, the majority of the known DESs rely on at least one ionic component. Through the combination of 1,3‐dithiane and 1,2‐diiodo‐3,4,5,6‐tetrafluorobenzene (1,2‐F4DIB), we report the first known DES based on halogen bonding. This mixture remains a liquid, with a eutectic melting temperature of 13.7 °C over a range of 1,3‐dithiane mole fraction (0.35 to 0.75). Additionally, cocrystals of 1,3‐ and 1,4‐dithiane with 1,2‐, 1,3‐, and 1,4‐F4DIB, as well as 1,3,5‐trifluoro‐2,4,6‐triiodobenzene were studied via single‐crystal X‐ray diffraction. These data reveal a wide range of halogen bonding strengths (0.85

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Solubility prediction of CO 2 , CH 4 , H 2 , CO and N 2 in Choline Chloride/Urea as a eutectic solvent using NRTL and COSMO-RS models

Cited by 68 publications

References 27 publications

Polyethylene glycol-based deep eutectic solvents as a novel agent for natural gas sweetening

Polyethylene glycol-based deep eutectic solvents as a novel agent for natural gas sweetening

Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS

Halogen Bonding in Dithiane/Iodofluorobenzene Mixtures: A New Class of Hydrophobic Deep Eutectic Solvents

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