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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

Atomistic molecular dynamics (MD) simulations are performed in order to derive thermodynamic properties important to understand the extraction of gadolinium (Gd3+) and uranium dioxide (UO2) 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 Gd3+ and UO22+ is investigated for the first time. Our simulation results demonstrate that the binding of Gd3+ and UO22+ 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 (ΔGBinding) in different solvent environments is calculated using the thermodynamic integration (TI) method. ΔGBinding 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 (ΔGTransfer). ΔGTransfer is significantly ...

Autoren:   Praveenkumar Sappidi; Sadanandam Namsani; Sk. Musharaf Ali; Jayant Kumar Singh
Journal:   Journal of Physical Chemistry B
Jahrgang:   2018
DOI:   10.1021/acs.jpcb.7b11384
Erscheinungsdatum:   16.01.2018
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