Fluid systems of current processing interest often involve aqueous ionic solutions with complex energy and phase behavior. Developing property and phase equilibrium models for these systems is often challenging.
In lieu of fully quantum-mechanically based molecular simulations, descriptions of the commonly found strong association and solvation effects use a chemical theory approach where reactions form new species which show nonideality. Efficient development of successful models requires a priori determination of the likely species with confirmation from both theory and experiment.
The talk will suggest strategies for developing speciation reactions and describe their application in processes including thermochemical decomposition of water to make hydrogen, post-combustion carbon capture, and chemicals manufacture.