Numerical simulation techniques for the efficient and accurate treatment of local fluidic transport processes together with chemical reactions
The aim of this project is the development, numerical realization and validation of special numerical simulation techniques which allow a detailed analysis of the mass transfer effects due to the local hydrodynamics of (microfluidic) flow problems and their interplay with chemical reaction mechanisms. The developed simulation tools shall, on the one hand, be able to include the SPP-typical reaction mechanisms which will be provided by the experts from chemistry. On the other hand, the corresponding CFD solver shall be sufficiently accurate, robust, flexible and efficient to couple the hydrodynamics with the reaction networks and mechanisms for SPP-prototypical configurations to provide simulations w.r.t. the corresponding time scales which are necessary, for the partners from chemical engineering, to predict the corresponding operational conditions which may lead to high selectivity and yield. In the first period, we will mainly concentrate on the (single-phase) 'Superfocus Mischer' which will serve as a 'Leitexperiment' inside of the SPP with very specific properties which allow the precise experimental analysis and control of the resulting micro mixing. Then, in the second step, we will extend the flow part towards multiphase flow ('Taylor flow capillaries') to include mass transfer effects due to the different phases.