The utilization of more specific modeling techniques was discussed by starting with the use of discrete modeling techniques, which find their usefulness to model interactions from the micro up to the macroscale, e.g. CGMD, and even coupling it with other methods like DEM or CFD, to get a zoomed-out look at simulations located at macroscopic scale. An example of this combination of techniques is discussed for achieving a targeted approach at optimizing separation methods for LIB recycling. In addition, these simulation techniques could also be used to screen different types of green and non-toxic solvents while optimizing for lower energy and time requirements.