Deep eutectic solvents on the surface of face centered cubic metals

Abstract

The properties of the deep eutectic solvent based on choline chloride and levulinic acid, for 1:2 molar ratio, on the (100) surfaces of metals with face centered cubic crystal structures (Ag, Al, and Pt) are studied using classic molecular dynamics simulations. The densification, molecular arrangements and orientations, and electronic density at the metal interfaces are analyzed. Likewise, the dynamic properties of the involved molecules at the metal surfaces are quantified through selfdiffusion coefficients and compared with the behavior in the bulk liquid phases. Strong preferential adsorption at the metal surfaces by the molecules forming the deep eutectic solvents is inferred, which characteristics are analyzed as a function of the type of metal, the strength on metal-solvent interactions, and the changes in the nanoscopic properties of the solvent upon adsorption. The reported results show for the very first time the characteristics of metal-deep eutectic solvent hybrid materials. 2016 American Chemical Society.