Lanthanide cationextraction by malonamideligands: from liquid–liquid interfaces to microemulsions. A molecular dynamics study
文献情報
Romain Diss, Georges Wipff
According to molecular dynamics simulations, uncomplexed malonamide ligands L and their neutral Eu(NO3)3L2 or charged EuL43+ complexes are surface active and adsorb at a water–“oil” interface, where “oil” is modeled by chloroform. Aqueous solvation at the interface is found to induce a trans to gauche rearrangement of the carbonyl groups, i.e. to preorganize the chelating L ligands for complexation. The interface also induces a larger proportion of extended amphiphilic forms, of EE-gauche type. The effect of increased oil/water ratio is also investigated. It shown that the system evolves from a well-defined interface between immiscible phases to water-in-oil cylindrical micelles and micro-droplets, onto which L ligands and the lanthanide complexes adsorb, while other ligands are extracted in organic phase. Two electrostatic models of the complexes are compared and, in no case is the neutral or charged complex fully extracted to the organic phase. These features allow us to better understand synergistic and solvation effects in the assisted liquid–liquid extraction of lanthanide or actinide cations.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














