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

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Duvail, Magali; Dumas, Thomas; Paquet, Amaury; Coste, Amaury; Berthon, Laurence; Guilbaud, Philippe;
  • Publisher: Royal Society of Chemistry
  • Related identifiers: doi: 10.1039/C8CP07230B
  • Subject: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
    arxiv: Physics::Chemical Physics

International audience; 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 compar... View more
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