Firstly, the use of molecular dynamics simulations finds its importance in studying metal-ion solvation and complexation processes to elucidate how metallic ions interact with aqueous solvent molecules and reveal their adsorption to metal surfaces. By performing these simulations, one might gain further insight into the surface coverage and aggregation of the metal and thus allow for a targeted prediction of the separation process. Such simulations have already been performed to study gold recovery , and are an important element when it comes to developing efficient hydrometallurgical extraction processes. By further studying thermodynamic quantities and reaction-diffusion processes, it is possible to analyze the time evolution of the system under study and identify reaction pathways. . This ultimately allows for a better understanding of all the processes involved. ML tools may also be a useful addition to learning reaction rates from molecular dynamics simulations and ultimately allow for faster solvent screening, thus allowing researchers to quickly find suitable solvents for leaching processes .