Isothermal Titration Calorimetry (ITC) and molecular modeling (MM) were combined with liquid-liquid equilibrium data to obtain better understanding of solvent effects on complexation in reactive liquid–liquid extraction. Two examples with ample extraction literature available were studied, acetic acid extraction and phenol extraction. Interactions with binary solvents were studied. Based on the insight and quantification of complexation with MM and ITC, models describing the liquid-liquid equilibrium (LLE) were formulated and validated with experiments, showing that ITC can predict LLE. ITC together with MM indeed can yield additional insight in complexation behavior in reactive liquid–liquid extraction and may guide solvent selection procedures.
- Isothermal titration calorimetry
- Liquid–liquid extraction
- Molecular modeling
- Crboxylic acids