Basicity-controlled DBN-based deep eutectic solvents for efficient carbon dioxide capture

Sang, Haina; Su, Li; Han, Weifang; Si, Fang; W, Yue; Zhou, Xinming; Peng, Zhihua; Fu, Hui

doi:10.1016/j.jcou.2022.102201

Cited by 22 publications

(18 citation statements)

References 48 publications

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“…Carbon dioxide absorption in DESs has been extensively studied in the past decade. − ,− Previously, we have investigated the capacity of CO 2 absorption and associated mechanism for a series of anion-functionalized protic ILs, i.e., [DBUH][X] . We found that the basicity of comprising anion (X – ) of the IL dictates the maximum absorption capacity as well as kinetic and mechanism.…”

Section: Resultsmentioning

confidence: 99%

“…These DESs usually exhibit fairly good performance on CO 2 absorption. Similar to the CO 2 absorptions in ILs, − empirically, changing the anions of salt-based DESs heavily influences their CO 2 capture abilities. , However, because of a lack of available basicity data of comprising anions in these DESs, so far there have been few studies that investigated the effect of anion basicity of DES on CO 2 absorption ability as well as the mechanism associated. − …”

Section: Introductionmentioning

confidence: 99%

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Acidity Scale in a Choline Chloride- and Ethylene Glycol-Based Deep Eutectic Solvent and Its Implication on Carbon Dioxide Absorption

et al. 2023

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An equilibrium acidity (pK a ) scale that comprises 16 Bronsted organic acids, including phenols, carboxylic acids, azoles, and phenylmalononitriles, was established in a choline chloride/EG-based deep eutectic solvent (DES) ([Ch][Cl]:2EG) by ultraviolet−visible (UV−Vis) spectroscopic methods. The established acidity scale spans about 6 pK units in the DES, which is similar to that for these acids in water. The acidity comparisons and linear correlations between the DES and other solvents show that the solvent property of [Ch][Cl]:2EG is quite different from those of amphiphilic protic and dipolar aprotic molecular solvents. The carbon dioxide absorption capabilities as well as apparent absorption kinetics for a series of anion-functionalized DESs ([Ch][X]:2EG) were measured, and the results show that the basicity of comprising anion [X] of choline salt is essential for the maximum carbon dioxide absorption capacity, i.e., a stronger basicity leads to a greater absorption capacity. The possible absorption mechanisms for carbon dioxide absorption in these DESs were also discussed based on the spectroscopic evidence.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Acidity Scale in a Choline Chloride- and Ethylene Glycol-Based Deep Eutectic Solvent and Its Implication on Carbon Dioxide Absorption

et al. 2023

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“…Finally, the effect of temperature on viscosity was also evaluated (Figure S7). The predicted viscosity decreases with increased temperature, and again, this is in agreement with experiment. , As mentioned above in the section on Model Interpretation, with increasing temperature, the intermolecular interactions and hydrogen bond networks of DESs are expected to weaken, thereby reducing the viscosity.…”

Section: Results and Discussionmentioning

confidence: 99%

Accurate Machine Learning for Predicting the Viscosities of Deep Eutectic Solvents

Mohan,

Jetti,

Smith

et al. 2024

J. Chem. Theory Comput.

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Deep eutectic solvents (DESs) are emerging as environmentally friendly designer solvents for mass transport and heat transfer processes in industrial applications; however, the lack of accurate tools to predict and thus control their viscosities under both a range of environmental factors and formulations hinders their general application. While DESs may serve as designer solvents, with nearly unlimited combinations, this unfortunately makes it experimentally infeasible to comprehensively measure the viscosities of all DESs of potential industrial interest. To assist in the design of DESs, we have developed several new machine learning (ML) models that accurately and rapidly predict the viscosities of a diverse group of DESs at different temperatures and molar ratios using, to date, one of the most comprehensive data sets containing the properties of over 670 DESs over a wide range of temperatures (278.15−385.25 K). Three ML models, including support vector regression (SVR), feed forward neural networks (FFNNs), and categorical boosting (CatBoost), were developed to predict DES viscosity as a function of temperature and molar ratio and contrasted with multilinear and two-factor polynomial regression baselines. Quantum chemistry-based, COSMO-RS-derived sigma profile (σ-profile) features were used as inputs for the ML models. The CatBoost model is excellent at externally predicting DES viscosity, as indicated by high R 2 (0.99) and low root-mean-square-error (RMSE) and average absolute relative deviations (AARD) (5.22%) values for the testing data sets, and 98% of the data points lie within the 15% of AARD deviations. Furthermore, SHapley additive explanation (SHAP) analysis was employed to interpret the ML results and rationalize the viscosity predictions. The result is an ML approach that accurately predicts viscosity and will aid in accelerating the design of appropriate DESs for industrial applications.

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“…6d). 26,108 Interestingly, a recent communication on CO 2 absorption in DESs formed by bio-phenol-derived superbase ILs and EG has demonstrated that CO 2 only reacts with the deprotonated EG anion rather than phenolic anions in the DESs. 109 The fact may be attributed to the strong hydrogen bond between phenolic anions and DBU, which greatly reduces the basicity and reactivity of phenolic species.…”

Section: Co2 Absorption Mediated By Dessmentioning

confidence: 99%

Deep eutectic solvents as a versatile platform toward CO₂ capture and utilization

Ruan,

Chen,

2023

Green Chem.

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Basicity-controlled DBN-based deep eutectic solvents for efficient carbon dioxide capture

Cited by 22 publications

References 48 publications

Acidity Scale in a Choline Chloride- and Ethylene Glycol-Based Deep Eutectic Solvent and Its Implication on Carbon Dioxide Absorption

Acidity Scale in a Choline Chloride- and Ethylene Glycol-Based Deep Eutectic Solvent and Its Implication on Carbon Dioxide Absorption

Accurate Machine Learning for Predicting the Viscosities of Deep Eutectic Solvents

Deep eutectic solvents as a versatile platform toward CO₂ capture and utilization

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Basicity-controlled DBN-based deep eutectic solvents for efficient carbon dioxide capture

Cited by 22 publications

References 48 publications

Acidity Scale in a Choline Chloride- and Ethylene Glycol-Based Deep Eutectic Solvent and Its Implication on Carbon Dioxide Absorption

Acidity Scale in a Choline Chloride- and Ethylene Glycol-Based Deep Eutectic Solvent and Its Implication on Carbon Dioxide Absorption

Accurate Machine Learning for Predicting the Viscosities of Deep Eutectic Solvents

Deep eutectic solvents as a versatile platform toward CO2 capture and utilization

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Product

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Deep eutectic solvents as a versatile platform toward CO₂ capture and utilization