Amine functionalized deep eutectic solvent for CO2 capture: Measurements and modeling

Sarmad, Shokat; Nikjoo, Dariush; Mikkola, Jyri‐Pekka

doi:10.1016/j.molliq.2020.113159

Cited by 78 publications

(39 citation statements)

References 65 publications

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“…The peaks between 0.015 and 0.002 e/Å 2 are from the halogens associated with each solvent. It is observed that by changing the HBD groups as with the tetrabutylammonium variants, the sigma structure is significantly altered, which lends to the notion of DES properties being highly tunable [16,41]. Sigma profiles of non-polar gases can be seen in Figure 2.…”

Section: Resultsmentioning

confidence: 99%

“…The total capacity for CO2 varies significantly between pressures, and the resulting trends of the bars suggest that the effect on the solvents also vary significantly. As discussed previously, the order of solvents in their ability to solvate CO2 and the gaps in capacities are explained through alkyl-chain lengths [16], HBD selection, and the resulting polarity of these combinations with little effect from the halogens. The results here further confirm this by segregating the solvents into 3 visible groupings regarding solubility of CO2 of N8Br:DA and N4Br:DA, N4Cl:EG and ChCl:U, and ChCl:EG.…”

Section: Effect Of Pressure On Selectivity and Solubility Of Co2 In Various Desmentioning

confidence: 97%

“…The solvents studied are termed quaternary ammonium salts due to the structure of the HBD. The quaternary ammonium salts are relatively cheap, safe for the environment, and naturally derived [16,36,37]. The specific solvents were chosen as an attempt to represent a large range of their class by means of carbon chain length of the quaternary ammonium salts and commonly paired HBDs.…”

Section: Deep Eutectic Solventsmentioning

confidence: 99%

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Carbon Capture from Biogas by Deep Eutectic Solvents: A COSMO Study to Evaluate the Effect of Impurities on Solubility and Selectivity

Quaid

Reza

2021

Clean Technol.

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Deep eutectic solvents (DES) are compounds of a hydrogen bond donor (HBD) and a hydrogen bond acceptor (HBA) that contain a depressed melting point compared to their individual constituents. DES have been studied for their use as carbon capture media and biogas upgrading. However, contaminants’ presence in biogas might affect the carbon capture by DES. In this study, conductor-like screening model for real solvents (COSMO-RS) was used to determine the effect of temperature, pressure, and selective contaminants on five DES’ namely, choline chloride-urea, choline chloride-ethylene glycol, tetra butyl ammonium chloride-ethylene glycol, tetra butyl ammonium bromide-decanoic acid, and tetra octyl ammonium chloride-decanoic acid. Impurities studied in this paper are hydrogen sulfide, ammonia, water, nitrogen, octamethyltrisiloxane, and decamethylcyclopentasiloxane. At infinite dilution, CO2 solubility dependence upon temperature in each DES was examined by means of Henry’s Law constants. Next, the systems were modeled from infinite dilution to equilibrium using the modified Raoults’ Law, where CO2 solubility dependence upon pressure was examined. Finally, solubility of CO2 and CH4 in the various DES were explored with the presence of varying mole percent of selective contaminants. Among the parameters studied, it was found that the HBD of the solvent is the most determinant factor for the effectiveness of CO2 solubility. Other factors affecting the solubility are alkyl chain length of the HBA, the associated halogen, and the resulting polarity of the DES. It was also found that choline chloride-urea is the most selective to CO2, but has the lowest CO2 solubility, and is the most polar among other solvents. On the other hand, tetraoctylammonium chloride-decanoic acid is the least selective, has the highest maximum CO2 solubility, is the least polar, and is the least affected by its environment.

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Section: Resultsmentioning

confidence: 99%

Section: Effect Of Pressure On Selectivity and Solubility Of Co2 In Various Desmentioning

confidence: 97%

Section: Deep Eutectic Solventsmentioning

confidence: 99%

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Carbon Capture from Biogas by Deep Eutectic Solvents: A COSMO Study to Evaluate the Effect of Impurities on Solubility and Selectivity

Quaid

Reza

2021

Clean Technol.

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“…It has been established that in deep eutectic solvents based on alkanolamines, chemisorption of carbon dioxide occurs [ 22 , 32 ]. The reaction of CO 2 and DESs results from the content of primary alkanolamine AP and the reactions of its functional groups −NH 2 and −OH: −NH 2 + CO 2 = −NHCOO − H + −OH + CO 2 = −OCOO − H + …”

Section: Resultsmentioning

confidence: 99%

“…As can be seen, after carbon dioxide absorption in the [TBAC][AP] 1:4, new peaks in the fingerprint region at 1311 and 1150 cm −1 appear. It is clear that they belong to N-C=O(O) and C-N stretching in formed carbamate due to reaction of CO 2 and alkanolamine [ 32 ]. Similar new peaks were observed in [TBAB][AP] and [TEAC][AP] spectra, however the positions of the ν(N-C=O(O)) bands become slightly red-shifted while the frequency of C-N stretching is practically constant for all DESs.…”

Section: Resultsmentioning

confidence: 99%

Solubility of Carbon Dioxide in Deep Eutectic Solvents Based on 3-Amino-1-Propanol and Tetraalkylammonium Salts at Low Pressure

2021

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Deep eutectic solvents (DESs) became an object of a great interest as an alternative to ionic liquids (ILs) and commonly used in CO2 capture amine solutions. In the present study, five different DESs based on 3-amino-1-propanol as physical-chemical CO2 absorbents were used. The composition was chosen in order to estimate the effects of hydrogen bond acceptor:hydrogen bond donor (HBA:HBD) molar ratio, anion type and length of alkyl chain of composing salt. The Fourier Transform Infrared (FTIR) spectroscopy was used to confirm chemical reaction. The solubility of CO2 was measured at low pressures up to 170 kPa at the temperature range of 293–318 K. Viscosity, polarity and Kamlet–Taft parameters were determined in order to estimate the dependences of the parameters and the CO2 capacity. CO2 uptake was observed to improve with decreasing molar ratio of hydrogen bond donor. Comparing the CO2 capacity of [TBAC]-based DESs, at the approximate pressure of 50 kPa, it was observed that the capacity increased in the following order of molar ratios—1:8 < 1:6 < 1:4 and a decrease in molar ratio from 1:8 to 1:4 resulted in about a 100% increase of capacity. Compared to [TBAC][AP] DESs, the [TEAC][AP] 1:4 and [TBAB][AP] 1:4 exhibited higher CO2 uptake, though the best results were obtained for [TBAB][AP].

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Machine learning boosted eutectic solvent design for CO₂ capture with experimental validation

Liu,

Chen,

Qiu

et al. 2024

AIChE Journal

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Although eutectic solvents (ESs) have garnered significant attention as promising solvents for carbon dioxide (CO2) capture, systematic studies on discovering novel ESs linking machine learning (ML) and experimental validation are scarce. For the reliable prediction of CO2‐in‐ES solubility, ensemble ML modeling based on random forest and extreme gradient boosting with inputs of COSMO‐RS derived molecular descriptors is rigorously performed, for which an extensive experimental CO2‐in‐ES solubility database of 2438 data points in 162 ESs involving 106 ES systems are collected. With the best‐performing model obtained, the CO2 solubilities of 4735 novel combinations of ES components are first predicted for estimating their potential in CO2 capture. The top‐ranked candidate combinations are subsequently evaluated by examining the environmental health and safety properties of individual components and assessing the potential operating window based on solid–liquid equilibrium (SLE) prediction. Three most promising ES systems are finally retained, which are thoroughly studied by SLE and CO2 absorption experiments.

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Amine functionalized deep eutectic solvent for CO2 capture: Measurements and modeling

Cited by 78 publications

References 65 publications

Carbon Capture from Biogas by Deep Eutectic Solvents: A COSMO Study to Evaluate the Effect of Impurities on Solubility and Selectivity

Carbon Capture from Biogas by Deep Eutectic Solvents: A COSMO Study to Evaluate the Effect of Impurities on Solubility and Selectivity

Solubility of Carbon Dioxide in Deep Eutectic Solvents Based on 3-Amino-1-Propanol and Tetraalkylammonium Salts at Low Pressure

Machine learning boosted eutectic solvent design for CO₂ capture with experimental validation

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Amine functionalized deep eutectic solvent for CO2 capture: Measurements and modeling

Cited by 78 publications

References 65 publications

Carbon Capture from Biogas by Deep Eutectic Solvents: A COSMO Study to Evaluate the Effect of Impurities on Solubility and Selectivity

Carbon Capture from Biogas by Deep Eutectic Solvents: A COSMO Study to Evaluate the Effect of Impurities on Solubility and Selectivity

Solubility of Carbon Dioxide in Deep Eutectic Solvents Based on 3-Amino-1-Propanol and Tetraalkylammonium Salts at Low Pressure

Machine learning boosted eutectic solvent design for CO2 capture with experimental validation

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Product

Resources

About

Machine learning boosted eutectic solvent design for CO₂ capture with experimental validation