Toward Metal Extraction from Regolith: Theoretical Investigation of the Solvation Structure and Dynamics of Metal Ions in Ionic Liquids

Abstract

Lunar and Martian regoliths, containing feldspar, pyroxene, ilmenite, olivine, and aluminite minerals, are excellent sources of metals such as aluminum, sodium, magnesium, and iron. Ionic liquids (ILs), which are excellent solvents with extremely low vapor pressure and high electrochemical stability, can be potentially leveraged for extracting metals from regolith in an extra-terrestrial environment. A critical step in the solvation process, which determines the effectiveness of the IL solvent, is the formation of solvation shells around the metal cations. To determine the rigidity and stability of the solvation shells, which has a direct implication on the extraction of metals, we performed classical molecular dynamics simulations of dilute solutions comprising individual metal ions Na+, Mg2+, and Al3+ in two distinct ILs, [mppy]­[TFSI] and [mppy]­[HSO4]. Our results indicate that the compactness of the structure is directly related to the charge density of the metal cation and the relative size and symmetry of the IL anion. Potentials of the mean force of the metal cation with the solvating IL anion indicate the presence of energy minima with barriers that increase with the surface charge density of the cation. The increasing energy barrier leads to greater residence time of metal cations in the solvation shell, which was confirmed by evaluating corresponding autocorrelation functions. Overall, our calculations provide fundamental insights into key factors that influence the solvation of metals and can be useful in the screening of ILs for digestion of metal-containing minerals in lunar and Martian regoliths.