Special Lecture: COSMO-RS, the currently most accurate solvation model and its applications in chemical engineering, chemistry and formulation science

June 26, 2018 @ 4:00 pm
Wallberg Memorial Bldg
Toronto, ON M5S

Prof. Dr. Andreas Klamt, COSMOlogic, GmbH & Co KG, & Institute of Physical and Theoretical Chemistry, University of Regensburg

COSMO-RS is an alternative approach to the a priori prediction of chemical potentials, activity coefficients and vapor pressures of almost arbitrary chemical compounds in pure liquid solvents and mixtures. In contrast to the group contribution methods COSMO-RS gets the information about the intermolecular interactions from uni-molecular quantum chemical calculations on the compounds and thus it is far less dependent on experimental data. Hence COSMO-RS is an efficient alternative to group contribution methods on the one hand and to the Monte-Carlo and Molecular Dynamics simulations on the other hand. Aside from a few disadvantages it has a lot of systematic advantages. The greatest strengths are the broad applicability and extrapolation power of the method, and the systematic physical insight into the mixture behavior of the systems, which COSMO-RS opens by its sound physical basis. Thus, complicated or rare compounds can be treated and differences between isomers can be resolved. Different comparisons and blind test challenges proofed that COSMO-RS currently provides the most accurate predictions for free energies of molecules in solution.

Beyond the basic features regarding activity coefficients, vapor pressures, and enthalpies of fluid systems, COSMO-RS can be applied to solid-liquid equilibria, to solubility in polymers, to ionic liquids and electrolytes, to pKa-prediction, to adsorption phenomena and physiological partitioning, reaction thermodynamics, micelle and biomembrane binding, chromatographic retention times, co-crystal formation probabilities, and many other problems in chemical engineering, chemistry and formulation.

COSMOplex, a brand-new extension of COSMO-RS to the self-consistent simulation of inhomogeneous, self-organizing systems, will be presented as well. It enables many the simulation of molecules at liquid-liquid interfaces, of micelle formation an even of microemulsions at simulation times 10000 times smaller than required by MD simulations.

Dr. Andreas Klamt studied physics in Göttingen and received his first degree in 1984 in theoretical metal physics. Then he moved on to the Max-Planck-Institut for Metal Research in Stuttgart, where he received his PhD in 1987 with a thesis on ‘States of small positively charged particles in metals’

Then he directly started to work at Bayer AG in Leverkusen in the area of Computational Chemistry. He specialized on solvation and physical property prediction and developed the methods COSMO and COSMO-RS which meanwhile are widely used in the computational chemistry community. After being head of the central department for Computational Chemistry at Bayer for 3 years, he left Bayer in 1999 and founded COSMOlogic GmbH&Co.KG, Leverkusen, a company for Computational Chemistry and Fluid Phase Thermodynamics, Software and Consulting, which now has 17 co-workers.

In 2005 he received his habilitation in Physical Chemistry at University of Regensburg, and in since 2012  he is honary professor, teaching courses for “Computational Fluid Phase Thermodynamics”  every October in Regensburg.