Modeling aqueous electrolyte systems

First principles-based process simulation of electrolyte systems is a key enabling technology for chemical engineers to design, debottleneck, and optimize chemical processes with electrolytes. Accurate thermodynamic models are needed to simulate processes involving electrolytes, which range from hydraulic fracturing to CO₂ capture and sequestration and basic chemicals manufacturing. A major challenge in the development of process simulation models for electrolytes is the availability of accurate and rigorous thermodynamic models. The fundamental thermodynamics of electrolyte systems are introduced, and the thermodynamic parameters, as well as the equations and relationships used to determine them are identified. Steps to develop thermodynamic models of electrolyte systems are provided together with several examples to illustrate these steps.