Solvation of uranium hexachloro complexes in room-temperature ionic liquids. A molecular dynamics investigation in two liquids

Article Abstract:

A molecular dynamics analysis is done to attain a microscopic detailed understanding of the solvation of the main uranium complexes like, U[Cl.sub.6.sup.-], U[Cl.sub.6.sup.2-], U[Cl.sub.6.sup.3-] complexes in the [BMI]-[[Tf.sub.2]N] and [Me[Bu.sub.3]N][[Tf.sub.2]N] ionic liquid cations based on the same anion (bis(trifluoromethylsulfonyl)imide ([Tf.sub.2][N.sup.-])) and [butyl-3-methyl-imidazolium.sup.+]([BMI.sup.+]) or methyl-tri-n-butyl-ammonium (Me[Bu.sub.3][N.sup.+]) cation, respectively. A prominent solvation influence of the redox properties of uranium are proposed supported by free energy perturbation simulations and also that water has nominal effect on the solvation of the uranium hexachloro complexes.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Uranium Compounds, Analysis, Molecular dynamics, Oxidation-reduction reaction, Oxidation-reduction reactions, Ionic solutions, Mechanical properties

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Uranyl extraction by beta-diketonate ligands to SC-CO2: Theoretical studies on the effect of ligand fluorination and on the synergistic effect of TBP

Article Abstract:

The study investigates on the effects of H->F substitution in acetylacetonate ligands in order to understand why fluorination promotes the extraction of uranyl to supercritical CO2 with a marked synergistic effect of tri-n-butyl phosphate tributyl phosphate (TBP). TBP plays a dual synergistic role, its complexation by UO2L2 yields a hydrophobic and CO2-philic complex suitable for extraction, whereas TBP in excess at the interface facilitates the migration of the complex to the supercritical phase.

Science & research, All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Acetone, Research, Phosphates, Ligands, Ligands (Chemistry), Hydrophobic effect

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