2000: COSMOtherm & COSMO-RS publications                               Return to Index


COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids
A Klamt, F Eckert - Fluid Phase Equilibria, 2000 - Fluid phase equilibria, 2000, vol. 172, No.1, p. 43-72

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.


COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems
A Schäfer, A Klamt, D Sattel, JCW Lohrenz, F … - Phys. Chem. Chem. Phys, 2000, 2, 2187 - 2193,  DOI: 10.1039/b000184h

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.


A priori-Berechnung von Phasengleichgewichten für die thermische Verfahrenstechnik mit COSMO-RS
A priori Calculation of Phase Equilibria for Thermal Process Engineering with the Aid of COSMO-RS
I Clausen, W Arlt, Chemie Ingenieur Technik, Vol.72, No.7, 727-733, 2000 (article in German)

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.