The overall goal of this project is to extract critical metals from a range of complex water samples including waste. Lithium, vanadium, manganese, and arsenic ions are targeted given their importance in essential sectors such as defense, information, and communication infrastructures. The approach focuses on the use of computational methods to develop a predictive models for the capture and release of these metal ions using zeolites. Chemical and physical driving forces that facilitate selective separations are sought so that alternative, environmentally friendly approaches to metal mining can be developed.