Elucidation of the Structure of Organic Solutions in Solvent Extraction by Combining Molecular Dynamics and X‐ray Scattering1. (11th April 2014)

• Record Type: Journal Article
• Authors: Ferru, Geoffroy; Gomes Rodrigues, Donatien; Berthon, Laurence; Diat, Olivier; Bauduin, Pierre; Guilbaud, Philippe
• Is Part Of: Angewandte Chemie. Volume 126:Number 21(2014)
• Page Start: 5450
• Page End: 5454
• Publication Date: 2014-04-11
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/ange.201402677
• Languages: English
• ISSNs: 0044-8249

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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.</p> </abstract>