The possibility of cadmium extraction to the ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate in the presence of hydrochloric acid: a molecular dynamics study of the water–IL interface

Pouramini, Zeinab; Mohebbi, Ali; Kowsari, Mohammad H.

doi:10.1007/s00214-019-2489-z

Cited by 3 publications

(2 citation statements)

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“… 23 − 31 Several MD studies investigating the interfacial properties of biphasic systems of hydrophobic ionic liquids (ILs) and water are also available. 32 − 39 In sharp contrast to this, very limited studies are available exploring the properties of mixtures of hydrophobic DESs with water using MD simulations. 40 − 42 Verma et al 40 studied the extraction efficiency of alcohols from aqueous solutions using menthol-based DESs.…”

Section: Introductionmentioning

confidence: 99%

“…Particularly for hydrophobic DESs, theoretical studies of DES/water interfaces at the nanoscale and the quantification of the hydrophobicity are of utmost importance for the design of optimal extractants as well as interface modifiers. Molecular dynamics (MD) is a powerful tool that has been widely used to study the thermodynamic and structural properties of aqueous solutions of hydrophilic DESs. − Several MD studies investigating the interfacial properties of biphasic systems of hydrophobic ionic liquids (ILs) and water are also available. − In sharp contrast to this, very limited studies are available exploring the properties of mixtures of hydrophobic DESs with water using MD simulations. − Verma et al studied the extraction efficiency of alcohols from aqueous solutions using menthol-based DESs. These authors computed a variety of properties, such as radial distribution functions (RDFs), diffusion coefficients, and interaction energies of the DES–alcohol–water ternary systems.…”

Section: Introductionmentioning

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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