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Elucidation of the Structure of Organic Solutions in Solvent Extraction by Combining Molecular Dynamics and X‐ray Scattering
Author(s) -
Ferru Geoffroy,
Gomes Rodrigues Donatien,
Berthon Laurence,
Diat Olivier,
Bauduin Pierre,
Guilbaud Philippe
Publication year - 2014
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201402677
Subject(s) - supramolecular chemistry , extraction (chemistry) , scattering , aqueous solution , chemical physics , solvent extraction , solvent , amphiphile , molecular dynamics , chemistry , molecule , ionic bonding , ionic liquid , phase (matter) , heptane , materials science , computational chemistry , ion , physics , organic chemistry , optics , polymer , copolymer , catalysis
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.