UO22+ structure in solvent extraction phases resolved at molecular and supramolecular scales: a combined molecular dynamics, EXAFS and SWAXS approach

Literature Information

Publication Date 2019-03-21
DOI 10.1039/C8CP07230B
Impact Factor 3.676
Authors

Magali Duvail, Thomas Dumas, Amaury Paquet, Amaury Coste, Laurence Berthon, Philippe Guilbaud


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Abstract

A new polarizable force field for describing the solvation of the uranyl (UO22+) cation in solvent extraction phases has been developed for molecular dynamics simulations. The validity of the polarizable force field has been established by comparison with EXAFS and SWAXS experiments. This new force field allows for describing both the UO22+ hydration and solvation properties in good agreement with the experiments. In aqueous phases we demonstrated that the UO22+ force field has been improved from the previous one we developed. Indeed, the UO22+ structural and dynamics properties, i.e., the dynamics of the water molecules in the vicinity of the uranyl cation, calculated from molecular dynamics are in better agreement with the EXAFS experiments. Furthermore, the transferability of the UO22+ force field proposed here has been validated on typical solvent extraction phases containing uranyl nitrate salts with extractant molecules, namely DMDOHEMA molecules, in n-heptane. The good agreements observed between the theoretical (MD simulations) and experimental UO22+ structures at the molecular (EXAFS) and supramolecular (SWAXS) scales prove the accuracy of the UO22+ force field developed and proposed in the present paper.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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.

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