抄録
COSMO-RS is a relatively novel approach for the prediction of fluid phase thermodynamic properties. It is based on quantum chemical calculations for the individual molecules, followed by a statistical thermodynamics of interacting surfaces, which uses the quantum chemical information to quantify the molecular surface interactions. During the past few years COSMO-RS has been widely accepted as the most innovative and powerful tool in this area of thermodynamics property predictions. This has been underlined by winning the VLE part of the “First Industrial Fluids Simulation Challenge” in November 2002. Due to the almost general applicability of modern quantum chemical methods, COSMO-RS can be applied in many situations, where group contributions fail. New or complicated multifunctional chemical compounds, reactive intermediates, and even ions and zwitterions can be handled with no problems. Electronic and hydrogen bonding intramolecular interactions are well described. As a result, isomer differences in thermodynamic data can be resolved. Due to the accurate statistical thermodynamics, COSMO-RS is equally reliable at finite concentration and infinite dilution, even for strongly interacting and associating compounds. Although some problems still exist for electrolytes, COSMO-RS appears to be a rather general predictive method for the thermodynamics of simple and complex fluid systems. In addition to some standard applications, successful applications to ionic liquids, electrolyte systems, and reactive systems are reported. Applications in the pharmaceutical industry are described as well. Beyond the numerical results, COSMO-RS also provides a novel perspective to the interactions of molecules in the liquid phase and to fluid phase thermodynamics. This will be illustrated based on the COSMO surface charge densities in several cases, providing a colourful and vivid insight into fluid phase thermodynamics.
