Hydrophobic eutectic solvents: Thermophysical study and application in removal of pharmaceutical products from water

Bergua, Fernando; Castro, Miguel; Embid, José Muñoz; Lafuente, Carlos; Artal, Manuela

doi:10.1016/j.cej.2021.128472

Cited by 37 publications

(21 citation statements)

References 81 publications

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“…The molar ratio of Thy−dec, at which the force field validation was performed (1:1), is different from the one used for Thy−dec/water simulations (1:2). Nevertheless, as observed from experiments, 55 the densities and shear viscosities of Thy−dec are not considerably affected by the liquid composition, that is, the densities and viscosities of Thy−dec are ca. 906 kg m −3 and 4.2 cP at the molar ratio of 1:1 and ca.…”

Section: Computational Detailsmentioning

confidence: 58%

“…3.6 for both DESs) without the use of charge scaling, compared to experimental data. 54,55 Two sets of charge scaling factors were found to yield reasonably accurate densities and shear viscosities for Thy−dec: 0.7 for thymol and 1.0 for decanoic acid (denoted by "f q = 0.7/1") and 0.8 for both thymol and decanoic acid (denoted by "f q = 0.8/0.8"). To investigate the effect of charge scaling on the computed interfacial properties, both charge scaling sets were used for Thy−dec in the production runs of the Thy−dec/water simulations.…”

Section: Resultsmentioning

confidence: 98%

“…For Men–dec, a charge scaling of 0.8 for menthol and a charge scaling of 1 for decanoic acid (denoted by “ f q = 0.8/1”) resulted in accurate density and shear viscosity calculations. The results of the force field validation are presented in Table for all the DESs and charge scaling sets and compared with available experimental data. ,, …”

Section: Resultsmentioning

confidence: 99%

“…The results of the force field validation are presented in Table 1 for all the DESs and charge scaling sets and compared with available experimental data. 8,54,55 3.2. Density Profiles and Interfacial Tensions.…”

Section: Resultsmentioning

confidence: 99%

“…For simplicity, we did not try to fit a unique scaling factor that is applicable to all the DESs in this study. For Men–dec and Thy–dec, the force field parameters were validated by computing the densities and shear viscosities of the pure DESs and comparing the results with experimental data available in the literature. , Based on these results, the optimal charge scaling factors were chosen for Men–dec and Thy–dec DESs. For all DESs, the 1–4 intramolecular LJ and electrostatic energies were scaled by 0.5 and 0.833, respectively, according to the GAFF force field .…”

Section: Computational Detailsmentioning

confidence: 99%

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Interfacial Properties of Hydrophobic Deep Eutectic Solvents with Water

2021

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Hydrophobic deep eutectic solvents (DESs) have recently gained much attention as water-immiscible solvents for a wide range of applications. However, very few studies exist in which the hydrophobicity of these DESs is quantified. In this work, the interfacial properties of hydrophobic DESs with water were computed at various temperatures using molecular dynamics simulations. The considered DESs were tetrabutylammonium chloride−decanoic acid (TBAC−dec) with a molar ratio of 1:2, thymol− decanoic acid (Thy−dec) with a molar ratio of 1:2, and DL-menthol−decanoic acid (Men−dec) with a molar ratio of 2:1. The following properties were investigated in detail: interfacial tensions, water-in-DES solubilities (and salt-inwater solubilities for TBAC−dec/water), density profiles, and the number densities of hydrogen bonds. Different ionic charge scaling factors were used for TBAC−dec. Thy−dec and Men−dec showed a high level of hydrophobicity with negligible computed water-in-DES solubilities. For charge scaling factors of 0.7 and 1 for the thymol and decanoic acid components of Thy−dec, the computed interfacial tensions of the DESs are in the following order: TBAC−dec (ca. 4 mN m −1 ) < Thy−dec (20 mN m −1 ) < Men−dec (26 mN m −1 ). The two sets of charge scaling factors for Thy−dec did not lead to different density profiles but resulted in considerable differences in the DES/water interfacial tensions due to different numbers of decanoic acid−water hydrogen bonds at the interfaces. Large peaks were observed for the density profiles of (the hydroxyl oxygen of) decanoic acid at the interfaces of all DES/water mixtures, indicating a preferential alignment of the oxygen atoms of decanoic acid toward the aqueous phase.

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Section: Computational Detailsmentioning

confidence: 58%

Section: Resultsmentioning

confidence: 98%