(496a) Potential and Limitations of COSMO-RS As a Tool for the Optimization of Extractive Separations

COSMO-RS is a still relatively novel method for the prediction of activity coefficients, solubilities and partial pressures of a very broad range of neutral and charges compounds in pure and mixed solvents. It is based on a sound combination of  quantum chemical calculations and thermodynamics, and as such it is able to take into account many molecular details, as intramolecular hydrogen bonding, conformational changes, mutual polarization of functional groups, steric shading, etc., which are out of the scope of most other, usually much more empirical, often group-contribution based approaches.

Since the targets of extraction often are complicated high value molecules, which are out of the scope of the simpler methods, COSMO-RS can be a valuable tool for an improved understanding of the competing intermolecular interactions governing your extraction processes, and for screening hundreds and thousands of possible extraction solvents and mixtures for an optimal extraction yield.

In this talk the COSMO-RS method will be briefly introduced and its potential and limitations for extractive separation will be outline and demonstrated by a few examples.