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Solubilities of CO2, CH4, H2, CO and N2 in choline chloride/urea (ChCl/Urea) were investigated at temperatures ranging from 308.2 to 328.2 K and pressures ranging from 0.6 to 4.6 MPa. The results show that the solubilities of gases increase with increasing pressure and decreasing temperature. The solubility of CO2 is higher than that of CH4, H2, CO...
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Mass transfer coefficients of CO2 are anomalously high in water-lean solvents as compared to aqueous amines. Such phenomena are intrinsic to the molecular and nanoscale structure of concentrated organic CO2 capture sol-vents. To decipher the connections, we performed in-situ liquid time-of-flight secondary ionization mass spectroscopy on a represen...
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Citations
... Zhang et al. 2012a, b). There are different types of DESs reported in the literature that can be potentially used for CO 2 capture; nevertheless, due to its low cost, easy synthesis, and good biodegradation, the choline chloride:urea (ChCl:U) mixture in a 1:2 molar ratio has been highlighted as an excellent solvent for CO 2 capture (Li et al. 2008;Xie et al. 2016;. Moreover, the ChCl:U is has been extensively investigated. ...
Green chemistry aims to create chemical products and processes that decrease or eradicate the need for harmful substances. By using green solvents like Deep Eutectic Solvents (DES) it is feasible to devise new processes or modify current that adhere to the principles of circular economy and green chemistry. In this work is presented the potential use of choline urea chloride (1:2) as a solvent; taking the post-combustion capture of carbon dioxide (CO2) as a case study. The results demonstrated that the methodology proposed allows the thermodynamic modeling of DES, obtaining a prediction of data very similar to the experimental trends previously reported. In addition, the use of DES in CO2 capture allowed a 13.97% reduction in environmental impact and required 25.38% less energy than the traditional process based on amine absorption. This led to a reduction in global cost by 32.11% and 19.64% for equipment and services, respectively, and a 21.13% lower cost of operation.
Graphical Abstract
... Some of the HBDs used for the realization of DESs are amides, such as urea, Nmethylacetamide (NMA), 2,2,2-trifluoroacetamide (TFA), methanesulfonamide (MSA), and N-dimethyl MSA (DMMSA), while the most famous HBA is choline chloride ([Ch]Cl), which is not RTIL but can be regarded as ILs in a broader sense. The mixture between urea and [Ch]Cl in a molar ratio 1:2 (called "reline") is the most famous DES, which has been extensively studied over the years for applications such as electrodeposition of metals [35,[155][156][157] , CO 2 capture [35,158] , redox-flow battery testing [35,159] , biocatalysis [35,160] , biomass pretreatment [35,161] , and synthesis of nanoparticles [35,[162][163][164][165][166] . However, this type of DES is not adequate for LMB applications because of its high viscosity [35,167] and its low cathodic stability due to the presence of N-H groups in the HBDs. ...
Lithium-ion batteries (LIBs) are the predominant power source for portable electronic devices, and in recent years, their use has extended to higher-energy and larger devices. However, to satisfy the stringent requirements of safety and energy density, further material advancements are required. Due to the inherent flammability and incompatibility of organic solvent-based liquid electrolytes with materials utilized in high energy devices, it is necessary to transition to alternative conductive mediums. The focus is shifting from molecular materials to a class of materials based on ions, including ionic liquids (ILs) and their derivatives such as zwitterionic ILs, polymerized ILs, and solvated ILs, which possess high levels of safety, stability, compatibility, and the ability to rationally design ILs for specific applications. Ion design is crucial to achieve superior control of electrode/electrolyte interphases (EEIs) both on anode and cathode surfaces to realize safer and higher-energy lithium-metal batteries (LMBs). This review summarizes the different uses of ILs in electrolytes (both liquid and solids) for LMBs, reporting the most promising results obtained during the last years and highlighting their role in the formation of suitable EEIs. Furthermore, a discussion on the use of deep-eutectic solvents is also provided, which is a class of material with similar properties to ILs and an important alternative from the viewpoint of sustainability. Lastly, future prospects for the optimization of IL-based electrolytes are summarized, ranging from the functional design of ionic structures to the realization of nanophases with specific features.
... However, one of the barriers to the use of such systems is their absorption phase. 2 The cost of carbon capture is primarily influenced by the energy required for solvent regeneration, which is directly related to the separation efficiency from CH4, CO, N2, and H2 for example, and CO2-solvent interactions. [2][3][4][5] Therefore, improving the separation efficiency lowers the carbon capture cost, facilitating the use of CCS technologies. ...
Improving the carbon capture efficiency with reducing the cost is mandatory for popularizing carbon capture, utilization, and storage (CCUS). Considering the objectives of green chemistry and engineering, here we show a theoretical exploration of the CO2-absorbing capacity of a set of 1,527,030 deep eutectic solvents (DESs). Comprehensive statistical thermodynamic calculations followed the previous experiments that DESs, including choline chloride, would have better CO2-absorbing capacity than those composed of non-ionic hydrogen bonding species in the case that choline chloride is used as a hydrogen-bonding acceptor. Quantitative evaluation of hydrogen-bonding interaction also indicated that the CO2-absorbing capacity would increase further when choline chloride is used as a hydrogen- bonding donor.
... Meanwhile, the difficulties in storage and the high production costs also limit the large-scale applications of ILs [33]. To address the drawbacks of ILs, DESs have emerged as the new alternative to ILs [34]. DESs are prepared by mixing hydrogen bond donors (HBDs) and hydrogen bond acceptors (HBAs) with stirring in order to form hydrogen bond interactions. ...
Levulinic acid (LA) is one of the top-12 most promising biomass-based platform chemicals, which has a wide range of applications in a variety of fields. However, separation and purification of LA from aqueous solution or actual hydrolysate continues to be a challenge. Among various downstream separation technologies, liquid–liquid extraction is a low-cost, effective, and simple process to separate LA. The key breakthrough lies in the development of extractants with high extraction efficiency, good hydrophobicity, and low cost. In this work, three hydrophobic deep eutectic solvents (DESs) based on tri-n-octylamine (TOA) as hydrogen bond acceptor (HBA) and alcohols (butanol, 2-octanol, and menthol) as hydrogen bond donors (HBDs) were developed to extract LA from aqueous solution. The molar ratios of HBD and HBA, extraction temperature, contact time, solution pH, and initial LA concentration, DES/water volume ratios were systematically investigated. Compared with 2-octanol–TOA and menthol–TOA DES, the butanol–TOA DES exhibited the superior extraction performance for LA, with a maximum extraction efficiency of 95.79±1.4%. Moreover, the solution pH had a great impact on the LA extraction efficiency of butanol–TOA (molar ratio=3:1). It is worth noting that the extraction equilibrium time was less than 0.5 h. More importantly, the butanol–TOA (3:1) DES possesses good extraction abilities for low, medium, and high concentrations of LA
... As extractants, NaDESs have good solubility for many components, including natural products, drugs, metal oxides, and carbon dioxide (Nerurkar et al., 2005;Paiva et al., 2014b;Aroso et al., 2016;Li and Lee, 2016;Xie et al., 2016). The solubility of NaDESs can be regulated by changing their components, molar ratio, temperature and water content (Dai et al., 2013b;Cysewski and Jeliński, 2019;Jeliński et al., 2019b). ...
Natural deep eutectic solvents (NaDESs) are considered a new type of green solvent with attractive application prospects in many fields because of their simple preparation, low cost, environmental friendliness, low volatility, high solvency capacity, designable structure, and easy biodegradability. Due to their biocompatibility, they are safe to use and are particularly suitable for natural product applications. In recent years, NaDESs have been used to extract phytonutrients (e.g., flavonoids, saponins, polysaccharides, alkaloids, quinones, phenolic acids, volatile oils, etc.) to improve their solubility, stability, and bioavailability. This review is intended to summarize and discuss recent progress in the field of natural products related to materials and preparation methods, physicochemical properties, enhancing extraction and separation, increasing solubility, improving stability and bioavailability, facilitating oral absorption of phytonutrients, and finally, highlighting the challenge for future work.
... The MD simulations are an important tool for gaining microscopic insights into the gas capture mechanism of DES. In this section, we will discuss several classical and ab initio MD studies that highlight the key steps involved in the solvation of a GHG in different DESs Leron & Li, 2013a;Xie et al., 2016;. ...
... The authors found that the solubility of methane increased with increasing pressure and decreased with increasing temperature. 69 Kamgar et al. predicted methane solubility in reline using various thermodynamic models. 70 Liu et al. experimentally determined the methane solubility at different ratios of [Ch][Cl]/URE and found that the solubility was maximum for reline at a given temperature and pressure. ...
... We have chosen the 1:2 mol ratio of HBA:HBD since, experimentally, both the DESs exhibit maximum solubility of CH 4 at this ratio. 69,70,73 Figure 2 depicts the equilibrium simulation boxes of CH 4 containing reline and ethaline DESs. The choice of system size in AIMD simulations is often limited because they are computationally very expensive and resource-intensive. ...
Because of the rising concentration of harmful greenhouse gases like methane in the atmosphere, researchers are striving for developing novel techniques for capturing these gases. Recently, neoteric liquids such as deep eutectic solvents (DESs) have emerged as an efficient means of sequestration of methane. Herein, we have performed ab initio molecular dynamics (AIMD) simulations to elucidate the solvation structure around a methane molecule dissolved in reline and ethaline DESs. We aim to elicit the structural organization of different constituents of the DESs in the vicinity of methane, particularly highlighting the key interactions that stabilize such gases in DESs. We observe quite different solvation structures of methane in the two DESs. In ethaline, chloride ions play an active role in solvating methane. Instead, in reline, chloride ions do not interact much with the methane molecule in the first solvation shell. In reline, choline cations approach the methane molecule from their hydroxyl group side, whereas urea molecules approach methane from their carbonyl oxygen as well as amide group sides. In ethaline, ethylene glycol and Cl- dominate the nearest neighbor solvation structure around the methane molecule. In both the DESs, we do not observe any significant methane-DES charge transfer interactions, apart from what is present between choline cation and Cl- anion.
... In addition, at any particular temperature and pressure, the solubility of gas follows the order H 2 S > CO 2 > CH 4 > N 2 regardless of the choice of DES-based absorbents. 61,64,65,94,95 However, several key parameters will be identified to screen the best possible DESs for application in gas separation. Table S4). ...
... The Henry's law constants of the CO 2 molecule in the studied DESs are shown in Table 4 and compared with the available experimental result. 94,95 The experimental data for reline was the only data available to the best of our knowledge, and it showed an underestimated value when compared to the one from the experimental results, possibly because of the scarce number of experiments, unreported experimental parameters such as pressure range, moisture in the sample, and uncertainties in the reported values. In addition, the Henry law's constant of CO 2 in DES was found to be temperature-dependent, where an increase in temperature led to a decrease in solubility and consequently an increase in the Henry's law constant, in agreement with the reported literature values. ...
... In addition, the Henry law's constant of CO 2 in DES was found to be temperature-dependent, where an increase in temperature led to a decrease in solubility and consequently an increase in the Henry's law constant, in agreement with the reported literature values. 94,95 In this present work, reline represents the highest solubility of CO 2 at the lowto-moderate temperature range between 298.15 and 358.15 K. ...
... In addition, at any particular temperature and pressure, the solubility of gas follows the order H 2 S > CO 2 > CH 4 > N 2 regardless of the choice of DES-based absorbents. 61,64,65,94,95 However, several key parameters will be identified to screen the best possible DESs for application in gas separation. Table S4). ...
... The Henry's law constants of the CO 2 molecule in the studied DESs are shown in Table 4 and compared with the available experimental result. 94,95 The experimental data for reline was the only data available to the best of our knowledge, and it showed an underestimated value when compared to the one from the experimental results, possibly because of the scarce number of experiments, unreported experimental parameters such as pressure range, moisture in the sample, and uncertainties in the reported values. In addition, the Henry law's constant of CO 2 in DES was found to be temperature-dependent, where an increase in temperature led to a decrease in solubility and consequently an increase in the Henry's law constant, in agreement with the reported literature values. ...
... In addition, the Henry law's constant of CO 2 in DES was found to be temperature-dependent, where an increase in temperature led to a decrease in solubility and consequently an increase in the Henry's law constant, in agreement with the reported literature values. 94,95 In this present work, reline represents the highest solubility of CO 2 at the lowto-moderate temperature range between 298.15 and 358.15 K. ...
... In chapter 3, the solubilities of CO 2 , CH 4 , H 2 S, CO, N 2 , and H 2 were computed in choline chloride-urea and choline chloride-ethylene glycol DESs, from MC simulations. Experimental data are scarce, and in some cases contradictory, for the solubilities of these gases in DESs, particularly for the more insoluble gases [52,53,157]. Therefore, MC simulations can serve as an alternative method to estimate the solubilities, and possibly resolve the inconsistencies between the experimental data. ...
... For instance, the mole fraction-based Henry coefficient of CO 2 in ChClU has been reported as ca. 57 MPa (5 MPa molality-based) at 328 K by Mirza et al. [53], while several other studies have published values in a range of 16 MPa to 20 MPa [40,52,157,241]. This inconsistency may be due to differences in the experimental methods and conditions used by the various research groups. ...
... This inconsistency may be due to differences in the experimental methods and conditions used by the various research groups. Notably, a variety of pressure ranges were used for these solubility measurements, e.g., 8.5 bar to 125 bar [241], 6 bar to 45 bar [157], 0.1 bar to 2 bar [52], 3 bar to 60 bar [40], and 0.4 bar to 1.5 bar [53]. It is possible that in some of the high pressure measurements of the absorption isotherm, the Henry regime was not reached. ...
In this thesis, thermodynamic and structural properties of different deep eutectic solvent (DESs), and mixtures of DESs with gases or water, were computed using the state-of-the-art molecular simulations and computational methods. Discussions were presented on the influence of the intermolecular interactions and liquid structure of DESs on macroscopic properties such as densities, viscosities, diffusion coefficients, ionic conductivities, vapor pressures and vapor phase compositions, gas solubilities, solubility parameters, and interfacial tension with water.
