Presents COSMO-RS, a novel method for the a priori prediction of thermophysical data of liquids. COSMO-RS is based on unimolecular quantum chemical calculations combined with very fast and accurate statistical thermodynamics.
Describes the implementation of the COSMO solvation model and the COSMO-RS extension in the TURBOMOLE program package. Three demonstrative applications covering homogeneous catalysis, tautomeric equilibria, and binary phase diagrams show the efficiency and general applicability of the approach.
The authors, being the first to apply COSMO-RS to the prediction of phase diagrams, report on their assessment for this new method for chemical engineering.