Molecular dynamics simulations can thus be performed to screen different binders, relevant to battery production, based on their solubility. Based on this, researchers can garner knowledge on material behavior, thus allowing them to use their knowledge to minimize energy and time requirements to recycle scrap electrode material. In addition, free energy calculations can also be promising to simulate the dissolution of the same binders by their use with Monte Carlo simulations to determine optimal structure-property relations. In this way, green and non-toxic solvents can be computationally screened for their viability.