Deep eutectic solvents on extraction of bisphenol A from water matrices: COnductor like Screening MOdel for Real Solvents prediction and experimental validation

This paper presents the theoretical screening of 23 low-cost deep eutectic solvents (DESs) as absorbents for effective removal of the main impurities from biogas streams using a conductor-like screening model for real solvents (COSMO-RS). Based on thermodynamic parameters, i.e., the activity coefficient, excess enthalpy, and Henry’s constant, two DESs composed of choline chloride: urea in a 1:2 molar ratio (ChCl:U 1:2), and choline chloride: oxalic acid in a 1:2 molar ratio (ChCl:OA 1:2) were selected as the most effective absorbents. The σ-profile and σ-potential were used in order to explain the mechanism of the absorptive removal of CO2, H2S, and siloxanes from a biogas stream. In addition, an economic analysis was prepared to demonstrate the competitiveness of new DESs in the sorbents market. The unit cost of 1 m3 of pure bio-methane was estimated to be in the range of 0.35–0.37 EUR, which is comparable to currently used technologies.

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Liquid-liquid separation of azeotropic mixtures of ethanol/alkanes using deep eutectic solvents: COSMO-RS prediction and experimental validation

Fluid Phase Equilibria ◽

10.1016/j.fluid.2017.05.021 ◽

2017 ◽

Vol 448 ◽

pp. 105-115 ◽

Cited By ~ 13

Author(s):

Mohamed K. Hadj-Kali ◽

Hanee F. Hizaddin ◽

Irfan Wazeer ◽

Lahssen El blidi ◽

Sarwono Mulyono ◽

...

Keyword(s):

Experimental Validation ◽

Deep Eutectic Solvents ◽

Liquid Separation ◽

Azeotropic Mixtures

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Evaluation of Menthol-Based Hydrophobic Deep Eutectic Solvents for the Extraction of Bisphenol A from Environment Water

Analytical Letters ◽

10.1080/00032719.2020.1811716 ◽

2020 ◽

pp. 1-13

Author(s):

Yena An ◽

Kyung Ho Row

Keyword(s):

Bisphenol A ◽

Deep Eutectic Solvents

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Removal of Siloxanes from Model Biogas by Means of Deep Eutectic Solvents in Absorption Process

Materials ◽

10.3390/ma14020241 ◽

2021 ◽

Vol 14 (2) ◽

pp. 241

Author(s):

Edyta Słupek ◽

Patrycja Makoś-Chełstowska ◽

Jacek Gębicki

Keyword(s):

Experimental Studies ◽

Deep Eutectic Solvents ◽

Molar Ratio ◽

Tetraethylene Glycol ◽

Absorption Process ◽

Molar Ratios ◽

Screening Model ◽

Tetrapropylammonium Bromide ◽

Ft Ir ◽

Ir Analysis

The paper presents the screening of 20 deep eutectic solvents (DESs) composed of tetrapropylammonium bromide (TPABr) and glycols in various molar ratios, and 6 conventional solvents as absorbents for removal of siloxanes from model biogas stream. The screening was achieved using the conductor-like screening model for real solvents (COSMO-RS) based on the comparison of siloxane solubility in DESs. For the DES which was characterized by the highest solubility of siloxanes, studies of physicochemical properties, i.e., viscosity, density, and melting point, were performed. DES composed of tetrapropylammonium bromide (TPABr) and tetraethylene glycol (TEG) in a 1:3 molar ratio was used as an absorbent in experimental studies in which several parameters were optimized, i.e., the temperature, absorbent volume, and model biogas flow rate. The mechanism of siloxanes removal was evaluated by means of an experimental FT-IR analysis as well as by theoretical studies based on σ-profile and σ-potential. On the basis of the obtained results, it can be concluded that TPABr:TEG (1:3) is a very effective absorption solvent for the removal of siloxanes from model biogas, and the main driving force of the absorption process is the formation of the hydrogen bonds between DES and siloxanes.

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Methanolysis of polycarbonate into valuable product bisphenol A using choline chloride-based deep eutectic solvents as highly active catalysts

Chemical Engineering Journal ◽

10.1016/j.cej.2020.124324 ◽

2020 ◽

Vol 388 ◽

pp. 124324 ◽

Cited By ~ 1

Author(s):

Xiuyan Song ◽

Weiyue Hu ◽

Wenwen Huang ◽

Hui Wang ◽

Shihai Yan ◽

...

Keyword(s):

Bisphenol A ◽

Choline Chloride ◽

Deep Eutectic Solvents ◽

Highly Active ◽

Valuable Product

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Hydrophobic deep eutectic solvents for purification of water contaminated with Bisphenol-A

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.111841 ◽

2020 ◽

Vol 297 ◽

pp. 111841 ◽

Cited By ~ 7

Author(s):

C. Florindo ◽

Nathalie V. Monteiro ◽

Bernardo D. Ribeiro ◽

L.C. Branco ◽

I.M. Marrucho

Keyword(s):

Bisphenol A ◽

Deep Eutectic Solvents ◽

Purification Of Water

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Experimental and Theoretical Study on Theobromine Solubility Enhancement in Binary Aqueous Solutions and Ternary Designed Solvents

Pharmaceutics ◽

10.3390/pharmaceutics13081118 ◽

2021 ◽

Vol 13 (8) ◽

pp. 1118

Author(s):

Tomasz Jeliński ◽

Dawid Stasiak ◽

Tomasz Kosmalski ◽

Piotr Cysewski

Keyword(s):

Organic Solvents ◽

Theoretical Study ◽

Molar Fraction ◽

Deep Eutectic Solvents ◽

Theoretical Frameworks ◽

Screening Model ◽

Reduction Techniques ◽

Natural Deep Eutectic Solvents ◽

Intermolecular Contacts ◽

Aqueous Binary Mixtures

The solubility of theobromine was studied both experimentally and theoretically. The solubility was determined spectrophotometrically at 25 °C in neat organic solvents, aqueous binary mixtures, Natural Deep Eutectic Solvents (NADES) and ternary NADES mixtures with water. It was found that addition of water in unimolar proportions with some organic solvents increases theobromine solubility compared to neat solvents. Additionally, using NADES results in a solubility increase of the studied compound not only in relation to water but also DMSO. The addition of water (0.2 molar fraction) to NADES is responsible for an even larger increase of solubility. The measured solubilities were interpreted in terms of three theoretical frameworks. The first one—belonging to the set of data reduction techniques—proved to be very efficient in quantitative back-computations of excess solubility of theobromine in all studied systems. The default approach utilizing the well-recognized COSMO-RS (Conductor-like Screening Model for Real Solvents) framework offered at most a qualitative solubility description. The extended search for possible contacts provided evidence for the existence of many intermolecular complexes that alter the electron density of the solute molecule, thus influencing solubility computations. Taking into account such intermolecular contacts by using the COSMO-RS-DARE (Conductor-like Screening Model for Realistic Solvation-Dimerization, Aggregation, and Reaction Extension) framework seriously increased the accuracy of solubility computations.

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