title: Elucidation of the structure of organic solutions in solvent extraction by combining molecular dynamics and X-ray scattering.
abstract: Knowledge of the supramolecular structure of the organic phase containing amphiphilic ligand molecules is mandatory for full comprehension of ionic separation during solvent extraction. Existing structural models are based on simple geometric aggregates, but no consensus exists on the interaction potentials. Herein, we show that molecular dynamics crossed with scattering techniques offers key insight into the complex fluid involving weak interactions without any long-range ordering. Two systems containing mono- or diamide extractants in heptane and contacted with an aqueous phase were selected as examples to demonstrate the advantages of coupling the two approaches for furthering fundamental studies on solvent extraction.
authors.affiliation: DRCP/SMCS/LILA CEA Marcoule, 30207 Bagnols-sur-Cèze (France).
authors.forename: Geoffroy
authors.initials: G
authors.lastname: Ferru
authors.forename: Donatien
authors.initials: D
authors.lastname: Gomes Rodrigues
authors.forename: Laurence
authors.initials: L
authors.lastname: Berthon
authors.forename: Olivier
authors.initials: O
authors.lastname: Diat
authors.forename: Pierre
authors.initials: P
authors.lastname: Bauduin
authors.forename: Philippe
authors.initials: P
authors.lastname: Guilbaud
keywords: X-ray scattering; aggregation; amides; extractants; molecular dynamics