(747d) Modeling Solution Non-Idealities in 2021

Models of solution non-idealities have presented challenges since the time of van der Waals, and many of those challenges still exist today. Although our understanding has advanced through spectroscopic measurements, quantum mechanics, and molecular simulations, many observations remain only partially explained at best. This presentation reviews what has been learned from classical methods like van der Waals models (e.g. Scatchard-Hildebrand, Flory-Huggins, MOSCED) and local composition theories (e.g. Wilson, UNIQUAC, UNIFAC) and combinations with explicit reactions, but also includes modern theories (e.g. Wertheim and SAFT) and quantum mechanical inferences (e.g. COSMO-RS). Numerous experimental systems are displayed with explanations of how the non-idealities can be explained while including systems that still lack satisfactory explanations.