The COSMO-RS methodology is presented. A general and fast methodology for the a priori prediction of thermophysical data of liquids, COSMO-RS is an alternative to the group contribution methods and more widely applicable.
Describes an extension to the COSMO-RS method to deal with solid compounds by the addition of a heuristic expression for the Gibbs free energy of fusion. With this extension, COSMO-RS is capable of a priori prediction of aqueous solubilities of a wide range of typical neutral drug and pesticide compounds.
COSMO-RS is applied for the first time to the correlation and prediction of adsorption equilibria. Good predictions are achieved for adsorption equilibria of activated carbon for both the solid phase and the aqueous phase.
This paper compares COSMO-RS with a molecular mechanics/dynamics method for estimating the PHSCT equation of state (EOS) parameters and to predict vapor–liquid equilibria (VLE) behavior for pure, alternative refrigerants, as well as for their binary mixtures.
This article reviews the underlying science of COSMO-RS and discusses its application to predicting thermodynamic properties, and its advantages over traditional methods.
The central thermodynamics equations of COSMO-RS are reconsidered separately as an alternative to conventional chemical engineering models. A comparison of COSMOSPACE with UNIQUAC and with the quasi-chemical theory of Guggenheim reveals the conditions under which the models yield similar results and when they differ considerably.
Based on 2 years of experience at Degussa, the authors discuss their experiences with COSMO-RS and the range of realistic expectations which a chemical engineer should have for this new method.
A database of solubilities of pharmaceutical compounds and their intermediates is systematically investigated with the Modified UNIFAC (Dortmund) group contribution method and COSMO-RS, for the purpose of providing insight into solute-solvent interactions and evaluating new predictive methods.
A review of recent applications of ionic liquids is presented along with some results of measurements of liquid-liquid equilibria and partition coefficients with alcohols. The results are compared with predictions based on quantum and COSMO-RS calculations. The predictive potential of COSMO-RS for ionic liquids is demonstrated for the first time.
This article presents a re-implementation of the COSMO-RS method. Despite only minor changes, the authors introduce COSMO-SAC as a new name for the method. COSMO-SAC is missing most of the refinements of COSMO-RS that have been added since its original publication.
Two sets of molecular descriptors, the five experimental Abraham, and the five COSMOments of Klamt's COSMO-RS, have been compared for a data set of 470 compounds. Regression equations have been constructed to predict the experimental Abraham descriptors from theoretically calculated COSMOments.