(61b) Predicting Phase Behavior and Intuitive Solvent Selection Using Mosced

MOSCED (Modified Separation of Cohesive Energy Density) is a powerful analytic tool for predicting phase behavior. Additionally, as a solubility parameter based method, it can be used to gain insight into the underlying molecular-level interactions for intuitive solvent selection and formulation. The major advancement of MOSCED over other solubility parameter methods is its improved treatment of association interactions. Results will be shown for predicting binary phase equilibrium for select systems. Additionally, simple expressions will be presented to use MOSCED to design solvent blends to achieve solubility enhancement and to screen entrainers for extractive distillation processes.

A shortcoming of MOSCED for design applications is the availability of parameters. Results will be shown of recent efforts to expand the parameter matrix, including novel predictive methods. Methods will be demonstrated to predict parameters including LSER (linear solvation energy relationship) parameters, group contribution methods, electronic structure calculations, and molecular simulation.