Understanding the complex surface interplay for extraction. A Molecular Dynamics Study

Chemistry : a European Journal
Roberto MacchieraldoBarbara Kirchner

Abstract

By means of classical molecular dynamics simulation we assess the interfacial properties of two potential candidate solvents - methanol and n-dodecane - which are used in non-aqueous liquid-liquid extraction. The question of how the interface changes depending on the concentration of extractant (tri-n-butyl phosphate) and salt (LiCl) is addressed. Two different models to represent systems are used in order to evaluate how LiCl and tri-n-butyl phosphate affect mutual miscibility, and how the latter behaves depending on the chemical environment. Tri-n-butyl phosphate increases the mutual solubility of the solvents, whereas LiCl counteracts it. The extractant is found to be mostly adsorbed on the interface between the solvents and therefore we investigate the structural features of the adsorption. Tri-n-butyl phosphate adsorption changes depending on its concentration and LiCl presence. It exhibits a preferential orientation, with the butyl chains pointing at the n-dodecane phase and the phosphate group pointing at the methanol phase. For high concentrations of tri-n-butyl phosphate, its molecular orientation is preserved by the diffusion of the exceeding molecules into both the methanol and n-dodecane phase. However, LiCl hinders...Continue Reading

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