Molecular Guide for Selecting Green Deep Eutectic Solvents with High Monosaccharide Solubility for Food Applications

Abstract

Monosaccharides play a vital role in the human diet due to their interesting biological activity and functional properties. Conventionally, sugars are extracted using volatile organic solvents (VOCs). Deep eutectic solvents (DESs) have recently emerged as a new green alternative to VOCs. Nonetheless, the selection criterion of an appropriate DES for a specific application is a very difficult task due to the designer nature of these solvents and the theoretically infinite number of combinations of their constituents and compositions. This paper presents a framework for screening a large number of DES constituents for monosaccharide extraction application using COSMO-RS. The framework employs the activity coefficients at infinite dilution (γ i ∞ ) as a measure of glucose and fructose solubility. Moreover, the toxicity analysis of the constituents is considered to ensure that selected constituents are safe to work with. Finally, the obtained viscosity predictions were used to select DESs that are not transport-limited. To provide more insights into which functional groups are responsible for more effective monosaccharide extraction, a structure-solubility analysis was carried out. Based on an analysis of 212 DES constituents, the top-performing hydrogen bond acceptors were found to be carnitine, betaine, and choline chloride, while the top-performing hydrogen bond donors were oxalic acid, ethanolamine, and citric acid. A research initiative was presented in this paper to develop robust computational frameworks for selecting optimal DESs for a given application to develop an effective DES design strategy that can aid in the development of novel processes using DESs.

Comprehensive Investigation of the Adsorption, Corrosion Inhibitory Properties, and Quantum Calculations for 2-(2,4,5-Trimethoxybenzylidene) Hydrazine Carbothioamide in Mitigating Corrosion of XC38 Carbon Steel under HCl Environment

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“…38 Molecular structure optimization was performed employing DFT with Becke’s three-parameter hybrid exchange functional and Lee–Yang–Parr correlation functionals (B3LYP). 39 The DFT calculations utilized the 6-31G ( d , p ) basis set. 40 , 41 Electronic characteristics of the most stable conformers were assessed to determine quantum chemical properties.…”

Comprehensive Investigation of Cu2+ Adsorption from Wastewater Using Olive-Waste-Derived Adsorbents: Experimental and Molecular Insights

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Exploring the Efficiency of Algerian Kaolinite Clay in the Adsorption of Cr(III) from Aqueous Solutions: Experimental and Computational Insights

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