Mathematical Modeling of the Solubility of Carbon Dioxide in Deep Eutectic Solvents (original) (raw)
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Brazilian Journal of Chemical Engineering, 2024
In the present work, an amine-based deep eutectic solvent (DES) was prepared using ethanolamine hydrochloride (EAHC) as a hydrogen bond acceptor (HBA) and diethylenetriamine (DETA) as a hydrogen bond donor (HBD) with the molar ratio of 1:9. The synthesized DES was further diluted by adding 30 v% water in the prepared DES. The solubility of carbon dioxide was measured in the aqueous DES at various pressures and temperature ranging from 0.4 to 1.6 MPa and 303.15 to 333.15 K, respectively. The solubility tends to increase at higher pressures and showed a decreasing trend at the higher temperatures i.e. 333.15 K. The highest solubility of 3.770 mol/mol was recorded at 303.15 K and pressure of 1.6 MPa. In modelling the measured CO 2 solubility data in aqueous deep eutectic solvent, the system was deemed as a quasi-binary of CO 2 and a mixed solvent. It was further assumed that the gas phase is solely consisted of CO 2. Then, the gas phase was described by the Peng-Robinson equation of state while the unsymmetrical NRTL, 2-suffix Margules, and a modified Margules equation were utilized for the modelling of the liquid phase. Henry's law constants for the solubility of CO 2 in the aqueous deep eutectic solvent were estimated and reported. It was found that the NRTL equation described the aqueous solvent phase better than the 2-suffix Margules equation; however, inferior with respect to the modified Margules equation. The coupling of the Peng-Robinson equation of state with the modified Margules equation led to an average absolute relative deviation of 3.36%.
Experimental Investigation of CO2 Solubility in New Amine-Based Deep Eutectic Solvents
Tikrit Journal of Engineering Sciences, 2024
The growing concern about global warming and climate has raised the research field dedicated to finding solutions. One area that has received considerable attention is the exponential increase of carbon dioxide emissions from the atmosphere from the petroleum and gas industries. So, to solve this problem, researchers investigated new ways to collect CO2 from the air depending on the fact that CO2 is soluble in water because using aqueous amine absorbents to collect CO2 has a lot of drawbacks, such as the need for tremendous energy to recycle the solvent and high operational costs. In this study, a specific type of deep eutectic solvent (DES), namely Choline chloride + monoethanolamine (ChCl-MEA), was used as a promising solvent in the CO2 capture process. Solubility measurements were conducted at 1:6 molar ratios. The amines chosen are typical of basic amines. Experiment absorption data were investigated at various parameters, including a concentration range of 0-3 mol/L, temperatures ranging from 25 to 45 °C, and absorption durations ranging from 60 to 120 minutes, to get the best conditions for high-loading CO2 uptake. The study found that amine-based DESs had a significantly greater absorption capacity than monoethanolamine-based and conventional DESs. The study examined what happened when water was added to a deep eutectic solvent made of choline chloride and monoethanolamine (ChCl-MEA DES). The most effective way to absorb CO2 was physical absorption, which can hold 276.13 mol CO2 per gram of DES at 1 bar and 29.025 °C when mixed with water. The deep eutectic was mixed with water to increase the absorption efficiency. 10 ml of aqueous solution (DESs + water) was taken. The combination of DES and water significantly increased CO2's low solubility. The modified Design-Expert model satisfactorily represents the experimental solubility of CO2 in the solvent. The average percent differences between experimental and projected values were 10.7% and 6.8% for binary and ternary systems, respectively. The optimal conditions for maximum absorption rate were 29.025°C, 2.233 mol/L, and 101 minutes, with an absorption ratio of 0.0734 mol/kg.min and efficiency of absorption of 85.3% for solution DESs and water.
Journal of Molecular Liquids, 2020
In this work, the theoretical solubility of CO 2 into different choline chloride and phosphonium based deep eutectic solvents (DESs) was successfully calculated using COSMO-RS method. FTIR spectrums of the seven DESs were calculated in order to investigate and check out their structure. There was a good agreement between the predicted values and the experimental results reported in the literature. The Sigma profiles analysis showed the possibility of formation of H-bonding between CO 2 and the DESs which favors increasing the solubility of CO 2. Molecular dynamics simulation was performed to investigate the molecular interaction between the different DESs and CO 2. The actual approach can be used in the estimation of different physicochemical properties of DESs especially the capture of undesirable molecules like H 2 S, NOx, H 2 O and CO 2 .
Measurement of CO2 Solubility in Amine Based Deep Eutectic Solvents
International Journal of Environmental Science and Development, 2020
The climate change assumes the warming of the climate systems due to increase of global average temperature to the observed increase of the greenhouse gas (GHG) concentration in the atmosphere. Carbon dioxide (CO2) is considered the most important GHG. The processes of CO2 capture are gaining a great attention on the scientific community as an alternative for decreasing CO2 emission and reducing its concentration in ambient air. In this study, we report a new deep eutectic solvents (DESs) made of monoethanolamine hydrochloride-diethylenetriamine exhibits a great candidate for CO2 capture. We developed solubility and physical properties studies at different pressures and temperatures, and regression model was well in agreement with the calculated αCO2 values with R-square: 0.976. The strong properties of DESs in CO2 capture make them as a suitable solvent for absorption CO2 to replace the conventional amine based scrubbing technology and are worth for further exploration.
Global warming is a serious problem caused in part by rising carbon dioxide emissions. Although technologies for capturing carbon dioxide and storing or using it have been developed, they are restricted by the use of hazardous solvents and the formation of dangerous by-products. Research has resulted in the development of non-toxic, efficient, and environmentally friendly solvents. We will look at green solvents used for carbon capture, with a focus on deep eutectic solvents. Temperature, density, and viscosity all influence solvent performance. A few amine solutions in water have been used to absorb GHGs, such as monoethanolamine (MEA). However, they are not environmentally benign. In the wake of research into greener solvents, solvents with high eutectic depth (DESs) have emerged as a unique option. Among the members evaluated hereunder, a DES composed of ChCl/ethylene glycol has an unprecedentedly high gravimetric uptake of 33.7 wt% with good beginning kinetics (25.2 wt% uptakes within 2.5 min) and recyclability. The offered DES also exhibits long-term performance in the presence of water, good resistance to temperature rise, and a relatively low heat of absorption that makes it appealing for regeneration. Even with significant gravimetric uptakes, the DES has considerably less corrosiveness than pure monoethanolamine and ethylenediamine equivalents because of low oxygen/moisture permeability and the hydrogen bonding network that alleviates the corrosion redox cycle. The good qualities found in numerous critical elements of CO2 collection imply that DESs are strong candidates to replace current monoethanolamine-based scrubbing technology and need further investigation. The carbon dioxide absorption in DES has been determined to be adequate for capturing carbon dioxide from flue gases while allowing for quick DES regeneration. It's analogous to ionic liquids at normal temperatures. Nearly 95% of the natural gas generated in Iraq's oil fields remains untapped. To investigate
Scientific Reports
In this study, CO2 solubility in different choline chloride-based deep eutectic solvents (DESs) has been investigated using the Quantitative Structure–Property Relationship (QSPR). In this regard, the effect of different structures of the hydrogen bond donor (HBD) in choline chloride (ChCl) based deep eutectic solvents (DESs) has been studied in different temperatures and different molar ratios of ChCl as hydrogen bond acceptor (HBA) to HBD. 12 different datasets with 390 data on the CO2 solubility were chosen from the literature for the model development. Eight predictive models, which contain the pressure and one structural descriptor, have been developed at the fixed temperature (i.e. 293, 303, 313, or 323 K), and the constant molar ratio of ChCl to HBD equal to 1:3 or 1:4. Moreover, two models were also introduced, which considered the effects of pressure, temperature, and HBD structures, simultaneously in the molar ratios equal to 1:3 or 1:4. Two additional datasets were used o...
Research Square (Research Square), 2024
The COnductor-like Screening MOdels-Segment Aactivity Coefficient (COSMO-SAC) is a promising approach for computing activity coefficients in the liquid phase. Using Deep Eutectic Solvents (DESs) as green solvents to absorb greenhouse gases, particularly carbon dioxide (CO2), has attracted noticeable attention in research. Despite this, few modeling investigations have employed the COSMO-SAC model for estimating carbon dioxide solubility in choline chloride-based DESs. Our research aimed to overcome the obstacles with group contribution methods' parameters using the COSMO-SAC model which employs general parameters. In our study, we developed and validated the model using around 80% of the datasets, with the remaining 20% used for testing. The range of average relative deviation varied between 7.64% to 47.84. Furthermore, the calculation results indicated decreased average relative deviations at lower temperatures. The findings exhibited that the model is qualitatively successful in predicting carbon dioxide solubility in choline chloride-based DESs. However, adding more solvents and experimental data to enhance the model's accuracy would broaden the model's applicability to various DESs.
CO 2 capture from flue gas to address the global warming challenge and from biogas to increase its calorific values for its efficient utilization has been one of the thrust areas of research. However, for realistic evaluation of qualitative benefits of newly developed process over existing process, correct prediction of CO 2 solubility's in given solvent by simulation model is essential. In present work, solubility of CO 2 in different class of physical solvents using Predictive Soave-Redlich-Kwong (PSRK), Peng-Robinson (PR), and COSMOSAC property method in Aspen Plus software and COSMO-RS software were estimated. It was observed that different methods predict significantly different solubility's of CO 2 in solvents. Solubility's predicted using PSRK method is closely matched with the experimental values reported in literature and thus seems to be most suitable to be used in simulation model of CO 2 capture process. The solvents having the boiling point more than 100 °C were ranked based on their mass solubility of CO 2. Study shows that propyl acetate has very good CO 2 solubility. Thus, physical solvent like propyl acetate seems to be very attractive to explore further as a substitution to existing toxic, corrosive and hazardous monoethanolamine (MEA) and expensive Ionic Liquid (IL) solvents. Furthermore a process was modelled in Aspen plus for upgrading biogas by removing CO 2 from it using propyl acetate. It was observed that energy requirement is lower in propyl acetate processes compared to monoethanolamine and ionic liquids processes.
Gas Solubility Using Deep Eutectic Solvents: Review and Analysis
Industrial & Engineering Chemistry Research, 2021
The increasing global levels of anthropogenic greenhouse gases (GHGs), especially CO 2 emissions, have caused environmental problems that impact humanity and the ecosystems. Therefore, gas capture and storage are a feasible solution to this global issue. Some aqueous amine solutions, such as monoethanolamine (MEA), have been used to capture GHGs, but they are not environment friendly. Research on greener solvents for this task led to deep eutectic solvents (DESs) as a novel option. This review explores the applications of different DESs; compares the differences between gas solubility methodologies; and studies the interference of the DESs' molar ratio, the influence of HBA and HBD, and the differences between the solubility of some gases in these solvents. More than 40 DESs have been analyzed; however, some gaps need to be filled, such as data for gas solubility under higher pressures and thermodynamic modeling of experimental data.