Thermodynamic modeling and process simulation are key tools used in the Laboratory for Strategic Materials to support the design, optimization, and scale-up of extraction and separation processes. We employ OLI software to model complex aqueous chemistries, predict species distribution, solubility, and phase behavior, and guide experimental development of hydrometallurgical systems. In parallel, we use Aspen Plus for process simulation to integrate individual unit operations into complete flowsheets, enabling mass and energy balance analysis, process optimization, and performance evaluation at larger scales. Together, these modeling and simulation capabilities complement our experimental research, reduce development risk, and accelerate the translation of laboratory innovations into practical and economically viable processes.