Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAIWe perform contract research and solve problems with state-of-the-art computer-aided molecular design (CAMD). To promote R+D we build on the customer's existing knowledge and data, extend and complement those by modelling and/or simulation techniques to extract a maximum of new information by elaborate data analysis methods.
Computer-Aided Molecular Design
Our multidisciplinary, permanent staff uses our custom-tailored modeling tools for efficient CAMD-guided product and process development:
- quantitative structure-property relationships (QSPR)
- group contribution methods (GC)
- data mining methods
- molecular dynamics simulations (MD)
- monte carlo simulations (MC)
- quantum mechanical calculations(QM)
- computational fluid dynamics (CFD)
Our expertise comprises
- big data analysis
- design and optimization of new materials
- software development of simulation tools
- application of these tools to simulate polymers, biomolecules as well as molecular and ionic liquids
- professional knowledge transfer between university and industry