Permeation Process of Metal Complexes with Hydroxyoxime and Carboxylic Acid Extractants through Organic-Aqueous Interface

Permeation process of the cobalt(II) (Co) complexes of the hydroxyoxime extractant, LIX63 and/or of the carboxylic acid extractant, Versatic Acid 10 (VA10), through the interface between cyclohexane and water layers was investigated using a hybrid Monte Carlo/Molecular Dynamics (MC/MD) method where MC and MD were performed for coordination reactions probabilistically and molecule movements on short time scale, respectively. For VA10 system, no Co 2+ permeated through the interface and this suggests that VA10 are not coordinated directly to Co 2+ . For Co complexes with LIX63, two LIX63 molecules were coordinated with Co 2+ from the organic phase. The complexes rotated and one of the LIX63 molecules was located between Co 2+ and the aqueous phase, then the complexes migrated into the organic phase. This suggests that the diffusion of the extractant molecules and the rotation of the complexes around the interface are important for solvent extraction.