Understanding the Complex Surface Interplay for Extraction: A Molecular Dynamics Study.

ABSTRACT: By means of classical molecular dynamics simulation the interfacial properties of methanol and n-dodecane, which are two potential candidate solvents for use in non-aqueous liquid-liquid extraction, were assessed. 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 were used to evaluate how LiCl and tri-n-butyl phosphate affect mutual miscibility, and how the last-named behaves depending on the chemical environment. Tri-n-butyl phosphate increases the mutual solubility of the solvents, whereas LiCl counteracts it. The extractant was found to be mostly adsorbed on the interface between the solvents, and therefore the structural features of the adsorption were in

SUBMITTER: Macchieraldo R 

PROVIDER: S-EPMC7756757 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature