Transfer of an erbium ion across the water/dodecane interface: Structure and thermodynamics via molecular dynamics simulations

The thermodynamics and structural changes involved in the transfer of the Er³⁺ ion across the water/dodecane interface are investigated by molecular dynamics simulations. We show that the Er³⁺ ion is transferred as a highly conserved 8-water coordinated species and that the transfer involves significant perturbation of the interfacial water structure. Furthermore, several structural properties are used to quantify this process. Implications for the ion extraction process are discussed.