Transport behaviour of the lanthanide 152Eu(III), 153Gd(III) and 170Tm(III) and transplutonium element 254Es(III), 244Cm(III), 241Am(III), 249Cf(III) and 249Bk(III) ions in aqueous solutions at 298 K

Ouerfelli, N.; Das, Dillip Kumar; Latrous, H.; Ammar, M.; Oliver, J. H.

doi:10.1007/s10967-014-2965-9

Cited by 4 publications

(2 citation statements)

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“…The calculated diffusion coefficient values for both Gd 3+ and UO 2 2+ from the current simulation study in the organic solvents OCT and NB are in the same order of magnitude as in the previous literature. 50,51 The experimentally reported self-diffusion coefficients in aqueous solution are ∼0.58 × 10 −5 cm 2 /s for Gd 3+ 50 and ∼0.43 × 10 −5 cm 2 /s for UO 2 2+ . 51 The observed D values from our simulations differ slightly due to significant binding with respect to the oxygens of crown ethers.…”

Section: +mentioning

confidence: 97%

“…The observed slower diffusion of Gd 3+ and UO 2 2+ is due to significant binding in the presence of organic solvents (OCT and NB) compared to diffusion of these ions in aqueous solution. 50,51 Another possible reason for this slower diffusion in organic solvents compared to water could be very low solvent polarity, as the dielectric constant values for NB and OCT are 34.8 and 10.3, respectively.…”

Section: +mentioning

confidence: 99%

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Extraction of Gd³⁺ and UO₂²⁺ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

et al. 2018

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Atomistic molecular dynamics (MD) simulations are performed in order to derive thermodynamic properties important to understand the extraction of gadolinium (Gd) and uranium dioxide (UO) with dibenzo crown ether (DBCE) in nitrobenzene (NB) and octanol (OCT) solvents. The effect of polystyrene graft length, on DBCE, on the binding behavior of Gd and UO is investigated for the first time. Our simulation results demonstrate that the binding of Gd and UO onto the oxygens of crown ethers is favorable for polystyrene grafted crown ether in the organic solvents OCT and NB. The metal ion binding free energy (ΔG) in different solvent environments is calculated using the thermodynamic integration (TI) method. ΔG becomes more favorable in both solvents, NB and OCT, with an increase in the polystyrene monomer length. The metal ion transferability from an aqueous phase to an organic phase is estimated by calculating transfer free-energy calculations (ΔG). ΔG is significantly favorable for both Gd and UO for the transfer from the aqueous phase to the organic phase (i.e., NB and OCT) via ion-complexation to DBCE with an increase in polystyrene length. The partition coefficient (log P) values for Gd and UO show a 5-fold increase in separation capacity with polystyrene grafted DBCE. We corroborate the observed behavior by further analyzing the structural and dynamical properties of the ions in different phases.

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confidence: 97%

Section: +mentioning

confidence: 99%

Extraction of Gd³⁺ and UO₂²⁺ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

et al. 2018

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Glucose diffusivity in cell culture medium

Suhaimi

Wang

Das

2015

Chemical Engineering Journal

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On the Modeling of the S-Shaped Thermodynamic and Transport Behavior against the Atomic Number Z of Some Trivalent f-Element Ions in Aqueous Solutions at 298 K and Prediction for Completion of the Periodic Table of Chemical Elements

Ouerfelli

Latrous²,

Oliver

et al. 2020

Russ. J. Phys. Chem.

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Transport behaviour of the lanthanide 152Eu(III), 153Gd(III) and 170Tm(III) and transplutonium element 254Es(III), 244Cm(III), 241Am(III), 249Cf(III) and 249Bk(III) ions in aqueous solutions at 298 K

Cited by 4 publications

References 15 publications

Extraction of Gd³⁺ and UO₂²⁺ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

Extraction of Gd³⁺ and UO₂²⁺ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

Glucose diffusivity in cell culture medium

On the Modeling of the S-Shaped Thermodynamic and Transport Behavior against the Atomic Number Z of Some Trivalent f-Element Ions in Aqueous Solutions at 298 K and Prediction for Completion of the Periodic Table of Chemical Elements

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Transport behaviour of the lanthanide 152Eu(III), 153Gd(III) and 170Tm(III) and transplutonium element 254Es(III), 244Cm(III), 241Am(III), 249Cf(III) and 249Bk(III) ions in aqueous solutions at 298 K

Cited by 4 publications

References 15 publications

Extraction of Gd3+ and UO22+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

Extraction of Gd3+ and UO22+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

Glucose diffusivity in cell culture medium

On the Modeling of the S-Shaped Thermodynamic and Transport Behavior against the Atomic Number Z of Some Trivalent f-Element Ions in Aqueous Solutions at 298 K and Prediction for Completion of the Periodic Table of Chemical Elements

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Extraction of Gd³⁺ and UO₂²⁺ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study

Extraction of Gd³⁺ and UO₂²⁺ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study