COSMO-RS screening for efficient ionic liquid extraction solvents for NdCl3 and DyCl3

Grabda, Mariusz Grzegorz; Panigrahi, Mrutyunjay; Oleszek, Sylwia; Kozak, Dmytro; Eckert, Franck; Shibata, Etsuro; Nakamura, Takashi

doi:10.1016/j.fluid.2014.10.018

Cited by 40 publications

(19 citation statements)

References 47 publications

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“…Using activity coefficients, solute-solvent interactions at molecular level were evaluated. The physicochemical and solubility data of PPD obtained in this work would motivate the pharmaceutical scientists to obtain similar data for newly synthesized medicinal compounds as well as for already existing compounds [18][19][20]. The solubility data generated in the proposed study would be helpful in purification, recrystallization, drug discovery process, and dosage form design of PPD.…”

Section: Introductionmentioning

confidence: 79%

Experimental and Computational Approaches for Solubility Measurement of Pyridazinone Derivative in Binary (DMSO + Water) Systems

et al. 2019

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The current research work was performed to evaluate the solubilization behavior, solution thermodynamics, and solvation behavior of poorly soluble pyridazinone derivative i.e., 6-phenyl-pyridazin-3(2H)-one (PPD) in various binary solvent systems of dimethyl sulfoxide (DMSO) and water using experimental and various computational approaches. The solubility of PPD in various binary solvent system of DMSO and water was investigated within the temperature range T = 298.2 K to 318.2 K at constant air pressure p = 0.1 MPa, by employing an isothermal technique. The generated solubility data of PPD was computationally represented by five different cosolvency models including van’t Hoff, Apelblat, Yalkowsky–Roseman, Jouyban–Acree, and Jouyban–Acree–van’t Hoff models. The performance of each computational model for correlation studies was illustrated using root mean square deviations (RMSD). The overall RMSD value was obtained <2.0% for each computational model. The maximum solubility of PPD in mole fraction was recorded in neat DMSO (4.67 × 10−1 at T = 318.2 K), whereas the lowest one was obtained in neat water (5.82 × 10−6 at T = 298.2 K). The experimental solubility of PPD in mole fraction in neat DMSO was much higher than its ideal solubility, indicating the potential of DMSO for solubility enhancement of PPD. The computed values of activity coefficients showed maximum molecular interaction in PPD-DMSO compared with PPD-water. Thermodynamic evaluation showed an endothermic and entropy-driven dissolution of PPD in all the mixtures of DMSO and water. Additionally, enthalpy–entropy compensation evaluation indicated an enthalpy-driven mechanism as a driven mechanism for the solvation property of PPD.

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Section: Introductionmentioning

confidence: 79%

Experimental and Computational Approaches for Solubility Measurement of Pyridazinone Derivative in Binary (DMSO + Water) Systems

et al. 2019

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“…Therefore, this has prompted a lot of screening efforts of ILs through COSMO-RS for different purposes such as determining extraction solvent and improving separating process [37,[40][41][42]. Grabda et al [43], for example, has used COSMO-RS to carry out a screening process for ILs that is used as an extraction solvent for neodymium chloride and dysprosium chloride. Kurnia and Mutalib [44], on the other hand, had screened imidazolium-based ILs for the separation process of benzene from n-hexane through COSMO-RS.…”

Section: Introductionmentioning

confidence: 99%

“…To support the application of COSMO-RS in this work, it is found out that many other applications involving ammonium-based and bionic ILs have already been conducted through COSMO-RS [43]. In 2010, Sumon and Henni [46] performed a COSMO-RS study on the properties of ILs for CO 2 capture.…”

Section: Introductionmentioning

confidence: 99%

“…In this study, 12 ammonium-based cations such as tetramethylammonium (TMA), tetraethylammonium, and tetrabutylammonium (TBS) cations are used to derive ammonium-based ILs to be studied. In 2014, Grabda et al [43] studied the effectiveness of 4400 ILs for NdCl 3 and DyCl 3 extraction. Among the many cations used are tetra-n-butylammonium, tetraethylammonium, tetramethylammonium, etc.…”

Section: Introductionmentioning

confidence: 99%

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Pre-Screening of Ionic Liquids as Gas Hydrate Inhibitor via Application of COSMO-RS for Methane Hydrate

Khan¹,

Lal²

2020

Solvents, Ionic Liquids and Solvent Effects

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Ionic liquids (ILs) due to their potential dual functionality to shift hydrate equilibrium curve and retard hydrate nucleation are considered as a very promising gas hydrate inhibitor. However, experimental testing alone is insufficient to examine all potential ILs combinations due to a high number of cation and anion to form ILs. In this context, four fundamental properties of IL-hydrate system, namely, sigma profile, hydrogen bonding energies, activity coefficient, and solubility, were stimulated through conductor-like screening model for real solvent (COSMO-RS). ILs were then analyzed to determine if they can be correlated with IL inhibition ability. Among them, sigma profile and hydrogen bonding energies, which later upgraded to total interaction energies, exhibit a significant relationship with IL inhibition ability. Total interaction energies of ions, on the other hand, have successfully been applied to develop a model. The model can predict the thermodynamic inhibition ability in terms of average temperature depression. The correlation was further validated with experimental values from literature with an average error of 20.49%. Finally, using sigma profile graph and developed correlation, the inhibition ability of 20 ammonium-based ILs (AILs) have been predicted. Tetramethylammonium hydroxide (TMA-OH), due to its short alkyl chain length cation and highly electronegative anion, has shown the most promising inhibition ability among the considered system.

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“…By impregnating the extractant into the polymer beads and resin, the polymer beads and resin have been used to recover or separate rare earths (Sun et al, 2008;Sun et al, 2009;Lee et al, 2010;Yadav et al, 2013). Functionalized ionic liquids were also brought out to replace the traditional single extractant for lanthanide separation (Sun and Waters, 2014;Grabda et al, 2014;Dupont and Binnemans, 2015a,b;Rout and Binnemans, 2015;Onghena and Binnemans, 2015). What's more, Zhang et al (2009) studied the adsorption properties of lanthanide using polyethyleneglycol heteropolyacid sorbents.…”

Section: Introductionmentioning

confidence: 99%

Solvent extraction performance of Pr (III) from chloride acidic solution with 2-ethylhexyl phosphoric acid-2-ethylhexyl ester (EHEHPA) by using membrane dispersion micro-extractor

Hou

Wang

et al. 2015

Hydrometallurgy

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COSMO-RS screening for efficient ionic liquid extraction solvents for NdCl3 and DyCl3

Cited by 40 publications

References 47 publications

Experimental and Computational Approaches for Solubility Measurement of Pyridazinone Derivative in Binary (DMSO + Water) Systems

Experimental and Computational Approaches for Solubility Measurement of Pyridazinone Derivative in Binary (DMSO + Water) Systems

Pre-Screening of Ionic Liquids as Gas Hydrate Inhibitor via Application of COSMO-RS for Methane Hydrate

Solvent extraction performance of Pr (III) from chloride acidic solution with 2-ethylhexyl phosphoric acid-2-ethylhexyl ester (EHEHPA) by using membrane dispersion micro-extractor

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