Numerical simulation techniques for the efficient and accurate treatment of local fluidic transport processes together with chemical reactions

点击翻译按钮获取中文摘要

This project is concerned with the development and software realization of numerical simulation techniques which allow a detailed analysis of the local hydrodynamics of (multiphase) flow problems and their interplay with chemical reactions. Since the scientific challenges regarding the modeling and detailed analysis of the fluidic transport processes in chemically reactive (bubble) flows are mainly related to the interaction of processes with very different scales in space and time, special approaches and techniques from chemistry (reaction mechanisms and kinetics of the chemical reaction networks), chemical engineering (experimental design regarding flow and mass transfer measurements and operational conditions of the reactors regarding selectivity and yield) and mathematics (numerical simulations) and their interactions are required. The validation of the new simulation tools using benchmark computations and experimental data w.r.t.realistic parameters and flow conditions, which are being provided by the cooperation partners from chemistry and chemical engineering in this SPP, is one of the central points of the project.While in the first period of the project we were mainly focused on the fluidic behavior of the so-called `Superfocus Mischer' (Leading Experiment I) as an example for a geometrically complex configuration dealing with miscible fluids and species undergoing chemical reactions, the developed single-phase methods are currently being extended towards gas-liquid flows (including also aspects of electromobility). We have established a robust and highly accurate numerical framework governing the hydrodynamics, which is an inevitable component determining the overall performance and accuracy of the corresponding computational approach and its practical realization. Combination of the so far achieved developments into a common framework and its application for the Leading Experiment II `Taylor Flow Capillary' are the main highlights for the second period of the project.