In order to develop new industrial chemicals that are as environmentally-friendly as possible, it is helpful to be aware of, or be able to evaluate, the physical, chemical and ecotoxicological properties at an early stage. That was, in fact, the goal of a research project of the Institute for Inorganic and Analytical Chemistry of the Albert Ludwigs University, the Center for Environmental Research and Sustainable Technologies of the University of Bremen, and the COSMOlogic GmbH & Co. KG.
A computer-based prediction model resulted, with which important properties of ionic liquids can be predicted. The distinctiveness of ionic liquids lies in their diversity and the fact that it is possible to tailor them to specific needs and uses. Thus the ability to predict their environmental safety is of the greatest practical relevance, as regards reducing the experimental outlay and expediting the development.
The COSMOlogic GmbH & Co. KG, in cooperation with Professor Krossing of the University of Freiburg (Universität Freiburg) and Professor Thöming of the University of Bremen (Universität Bremen), has expanded the COSMOtherm software package to the extent that a great number of virtual ionic liquids may now be investigated for their properties in a short time. The basis for this is the COSMO-RS system. The COSMO-RS system, based on quantum chemical calculations, serves as a complement to the »Conductor like Screening Model« (COSMO) – which exists in many quantum chemistry programs – adding realistic thermodynamics in liquids. A system based on COSMO-RS was subsequently integrated into COSMOtherm.
Project Operation:
Albert-Ludwigs-Universität Freiburg
Lehrstuhl für Molekül- und Koordinationschemie
Institut für Anorganische und Analytische Chemie
Professor Dr. Krossing
Albertstraße 21
79104 Freiburg i. Br.
Telefon 0761|2036122
sekretariat.lmk@ac.uni-freiburg.de
Cooperation Partner:
COSMOlogic GmbH & Co. KG
Burscheider Strasse 515
51381 Leverkusen
Telefon 02171| 363664
reinisch@cosmologic.de
www.cosmologic.de
Universität Bremen
Zentrum für Umweltforschung und Nachhaltige Technologien (UFT)
Professor Dr. Thöming
www.uft.uni-bremen.de
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