The hydrometallurgy approach is used in LIB recycling for recovering metals waste materials using aqueous solvents. It consists of a leaching, solution concentration and purification, and a step responsible for the recovery of metal salts. During leaching, acids or bases are used at low temperatures to oxidize or reduce and dissolve the metals. During the purification step, the desired metal is separated from impurities. Physics-based simulations can be used to computationally model each step and to establish optimal properties for hydrometallurgical recycling and thereby maximize the rate of metal extraction and even the safety of researchers and engineers.