The Dynamical Properties on Ionic Liquids: Insights from Molecular Dynamics Study

Ishida, Tateki

doi:10.5772/51652

Cited by 3 publications

(1 citation statement)

References 47 publications

(74 reference statements)

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“…Ionic liquids (ILs) received a lot of attention in different research fields during the last decade. ILs are molten salts with a melting point less than 100 °C, and comprise organic cations (e.g., imidazolium, pyridinium, pyrrolidinium, ammonium) with either organic or inorganic anions (e.g., bis (trifluoromethyl sulfonyl) imide, hexafluorophosphate, halides) [ 29 , 30 , 31 ]. Several synonyms are being used for ILs, such as ionic fluids, molten salts, fused salt, and liquid organic salts.…”

Section: Introductionmentioning

confidence: 99%

Clay-Alginate Beads Loaded with Ionic Liquids: Potential Adsorbents for the Efficient Extraction of Oil from Produced Water

et al. 2022

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Produced water (PW) generated from the petroleum industry, during the extraction of oil and gas, has harmful impacts on human health and aquatic life, due to its complex nature. Therefore, it is necessary to treat it before discharging it into the environment in order to avoid serious environmental concerns. In this research, oil adsorption from PW was investigated using clay-alginate beads loaded with ionic liquids (ILs), as the adsorbent material. The effects of several process parameters, such as the initial concentration of oil, contact time, pH, and temperature on the removal efficiency of the beads, were analyzed and optimized. Different characterization methods, such as the Fourier transform infrared spectrophotometer (FTIR), scanning electron microscopy (SEM), energy dispersive X-ray (EDX), and thermal gravimetric analysis (TGA), were used to investigate the surface morphology, the chemical bond structure and functional group, and the thermal stability of the ILs-based beads. The results revealed that the clay-alginate-ILs beads indicated a removal efficiency of 71.8% at the optimum conditions (600 ppm initial oil concentration, 70 min contact time, 10 pH, and at room temperature) with an adsorption capacity of 431 mg/g. The FTIR analysis confirmed the successful chemical bond interaction of the oil with the beads. The SEM analysis verified that the beads have a porous and rough surface, which is appropriate for the adsorption of oil onto the bead’s surface. The TGA analysis provides the thermal degradation profile for the clay-alginate-ILs. The beads used in the adsorption process were regenerated and used for up to four cycles.

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Section: Introductionmentioning

confidence: 99%

Clay-Alginate Beads Loaded with Ionic Liquids: Potential Adsorbents for the Efficient Extraction of Oil from Produced Water

et al. 2022

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DFT study of 1-butyl-3-methylimidazolium salicylate: a third-generation ionic liquid

Armaković

Tot

et al. 2015

J Mol Model

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A detailed theoretical investigation of the third-generation ionic liquid (IL) 1-butyl-3-methylimidazolium salicylate ([BMIM][Sal]), performed within the framework of density functional theory (DFT), is presented in this paper. The B3LYP-D3, M06-2X, and M06-2X-D3 functionals were used to obtain the equilibrium geometries of the two ions [BMIM](+) and [Sal](-). It is shown that the equilibrium ion geometries obtained with the dispersion-corrected B3LYP functional are very close to the ion geometries obtained with the M06-2X and M06-2X-D3 functionals. Global reactivity was assessed using molecular orbital theory and quantum molecular descriptors. Molecular electrostatic potential (MEP) surfaces and average local ionization energy (ALIE) surfaces were created in order to elucidate the charge distribution and reactivity of the investigated IL. Ion-pair binding energies were calculated with all three functionals, and the results confirmed the presence of a strong electrostatic interaction between the ions, while further insight into the interactions between the two ions was obtained by analyzing noncovalent interactions based on the reduced density gradient (RDG) surface, which revealed a total of nine interactions between the ions. Finally, the aromaticity of each ion was investigated by calculating the nucleus-independent chemical shift (NICS) parameter, which indicated that significant changes in the charge delocalization on each ion occur when the two ions interact.

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Ionic Liquids in Decontamination of Toxic Metals Impurities

Sheetal

Kumari

Singh

et al. 2023

Ionic Liquids: Eco-Friendly Substitutes for Surface and Interface Applications

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The wide use of noxious and non-degradable metals due to industrialization has become a major factor in rising health concerns. Diseases associated may involve cardiovascular disorders, brain damage, cancer, etc., and this leads to the development of certain methods for the sole purpose of cleaning water, soil, air, etc., to remove metals categorized as toxic ones. Ionic liquids with remarkable thermal stability, association ability, exhibiting low vapour emission, etc., are considered eco-friendly for the decontamination of toxic metal impurities. These ionic liquids involve certain modes of interactions like an electrostatic, dipole, van der Waals, etc., for the effective separation and extraction of metals. Also, the property of reusability associated with ionic liquids makes them be used on a wide scale.

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The Dynamical Properties on Ionic Liquids: Insights from Molecular Dynamics Study

Cited by 3 publications

References 47 publications

Clay-Alginate Beads Loaded with Ionic Liquids: Potential Adsorbents for the Efficient Extraction of Oil from Produced Water

Clay-Alginate Beads Loaded with Ionic Liquids: Potential Adsorbents for the Efficient Extraction of Oil from Produced Water

DFT study of 1-butyl-3-methylimidazolium salicylate: a third-generation ionic liquid

Ionic Liquids in Decontamination of Toxic Metals Impurities

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