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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

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Abstract

Hydrophobic ionic liquids (ILs) can form biphasic systems with aqueous media and are appropriate candidates for liquid–liquid extraction (LLE). In this study, a biphasic system composed of water and the hydrophobic IL, 1-hexyl-3-methylimidazolium hexafluorophosphate, [HMIM][PF6] was studied using molecular dynamics (MD) simulation to understand the molecular-level distribution of the heavy metal cadmium ions, Cd2+, in the water–IL biphasic system in the presence of hydrochloric acid. The experimentally observed positive effect of adding chloride to the aqueous phase on the metal extraction was studied at the molecular scale. Particularly, the effect of hydrochloric acid addition on the solubility of the IL cations and anions in the water was investigated. It was found that with adding hydrochloric acid (1 M) to the water phase, the IL cation solubility in water decreased; however, the IL anion solubility almost did not change. This can affect the extraction process of the metal ions. Moreover, it was found that during the [CdCl4]2− migration to the IL phase, a gradual breaking of the hydrogen bonds occurs between the complex and the water molecules at the interface. Therefore, quantum mechanics (QM) calculations were performed to explain the interaction energies of the cadmium complex with water and the IL. The calculated interaction energy of the ternary complex of IL–[CdCl4]2−–H2O was found to be greater than that of the binary complexes of IL–[CdCl4]2− and H2O–[CdCl4]2−. The results obtained in this work give some insights into the behaviour of the IL-based extraction systems in contact with aqueous solutions containing salts or mineral acids.

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Acknowledgements

The authors are grateful to Shahid Bahonar University of Kerman and IASBS for computer resources and to M. Mirzaie, B. Makkiabadi, and A. Pouramini for their assistance.

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Authors and Affiliations

  1. Department of Chemical Engineering, Faculty of Engineering, Shahid Bahonar University of Kerman, Kerman, Iran

    Zeinab Pouramini & Ali Mohebbi

  2. Department of Chemistry, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan, 45137-66731, Iran

    Mohammad H. Kowsari

  3. Center for Research in Climate Change and Global Warming (CRCC), Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan, 45137-66731, Iran

    Mohammad H. Kowsari

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  1. Zeinab Pouramini
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The structure of [CdCl4]2- with atom labels (Fig. S1), the structure of H2O (SPC/E water model) (Fig. S2), vdW and electrostatic potential parameters of [CdCl4]2- and H2O (SPC/E water model) (Table S1), bond stretching potential parameters of [CdCl4]2- and H2O (SPC/E water model) (Table S2), angle bending potential parameters of [CdCl4]2- and H2O (SPC/E water model) (Table S3), molar fraction of IL in water in the biphasic system of water–IL at (a) 298 K and (b) 350 K (Fig. S3), the average electrostatic potential profiles of the water–IL biphasic system as a function of the z-distance from the interface at (a) 298 K and (b) 350 K (Fig. S4), molar fraction of IL in water in the biphasic system of water–IL containing [CdCl4]2− and hydrochloric acid, as a function of run-time at 350 K (Fig. S5), the molecular graphs indicating the bond critical points and the bond paths for H2O-[CdCl4]2-, IL-[CdCl4]2-, and IL-[CdCl4]2-–H2O complexes (Fig. S6), the time evolution of z-coordinates of six [CdCl4]2− ions with respect to the interface over 20 ns (58–78 ns) of 213 ns NVT simulation (Fig. S7), typical snapshot of the biphasic system of water–IL containing [CdCl4]2− ions at 350 K (Fig. S8). (DOCX 543 kb)

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Pouramini, Z., Mohebbi, A. & Kowsari, M.H. 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. Theor Chem Acc 138, 99 (2019). https://doi.org/10.1007/s00214-019-2489-z

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