Solvation of potential stable cations and anions originating from the Martian regolith in select ionic liquids

Element recovery from the Martian regolith using ionic liquids (ILs) is an active area of research within field in-situ resource utilization. In this work, we performed a classical molecular dynamics (MD) simulation study to better understand solvation thermodynamics and structures potential cationic anionic species originating in two select ILs, i.e., 1-ethyl-3-methylimidazolium acetate ([emim][Ac]) hydrogen sulfate ([emim][HSO4]), at temperatures 298.15 473.15 K. The studied represent stable ions, series tetra-, tri-, di-, monovalent cations, as well several silicate, phosphate, chromate, titanate, halide anions, based on mineral composition regolith. We calculated free energies (SFEs) these ILs energy perturbation method. Moreover, investigated environment solutes by generating relevant radial distribution functions calculating running coordination numbers ILs' anions cations surrounding solutes. Overall, average absolute values SFEs for increase with increasing ion valency (charge) size solute both temperatures. For solutes, more complex effect anion charge responsible trends observed SFEs. example, found orthosilicate be most soluble ILs. On other hand, dichromate was essentially insoluble Comparing between efficiencies [emim][Ac] shows larger negative SFE than [emim][HSO4] all While temperature mixed, higher generally favor dissolution Our results provide insights into various that may extracted suitable