Interfacial Properties of Hydrophobic Deep Eutectic Solvents with Water
| Autor: | Thijs J. H. Vlugt, Othonas A. Moultos, Hirad S. Salehi |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Preferential alignment
Chemistry Hydrogen bond Aqueous two-phase system Analytical chemistry Deep Eutectic Solvents chemistry.chemical_element Water Hydrogen Bonding Decanoic acid Oxygen Article Surfaces Coatings and Films Ion Molecular dynamics chemistry.chemical_compound parasitic diseases Materials Chemistry Solvents population characteristics Humans Physical and Theoretical Chemistry Hydrophobic and Hydrophilic Interactions Eutectic system |
| Zdroj: | The Journal of Physical Chemistry. B The Journal of Physical Chemistry Part B (Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter), 125(44) |
| ISSN: | 1520-5207 1520-6106 |
| Popis: | 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-in-water 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. |
| Databáze: | OpenAIRE |
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