(42g) Prediction of Phase Diagrams for Crystallization Process Development and Controlling Polymorphism

Knowledge of the various phase boundaries (e.g., solid-liquid equilibrium, metastable liquid-liquid equilibrium) exhibited by systems of interest is essential in crystallization process development and polymorph control. A comprehensive methodology that allows a process scientist/engineer to characterize these phase boundaries relevant to crystal form selection is currently lacking. In this work, we present a modeling framework toward predicting the binodal, spinodal, and gelation boundaries exhibited by a system starting from the available solubility data of a solute. We collate the necessary theoretical concepts from the literature and describe a unified approach to model the phase equilibria of solute–solvent systems from first principles. The modeling effort is validated using experimental data reported in the literature.