Numerical methods for simulation and optimization of chemically reacting flows in catalytic monoliths [Elektronische Ressource] / vorgelegt von Hoang Duc Minh

INAUGURAL-DISSERTATIONzurErlangung der DoktorwurdederNaturwissenschaftlich-Mathematischen Gesamtfakult atderRuprecht-Karls-Universit at Heidelbergvorgelegt vonIngenieur-Informatiker Hoang Duc Minhaus Hue, VietnamTag der mundlic hen Prufung: 22. Dezember 2005Numerical Methods forSimulation and Optimization ofChemically Reacting Flows inCatalytic MonolithsGutachter: Prof. Dr. Dr. h. c. Hans Georg Bockhter: Prof. Dr. Olaf DeutschmannAbstractThe aim of this work is to develop numerical methods and software forsimulation and optimization of complex processes in catalytic monoliths toachieve better understanding of the physic-chemical processes in catalyticreactors.The uid dynamics are modelled by the boundary layer equations (BLEs),which are a large system of parabolic partial di eren tial (PDEs)with highly nonlinear boundary conditions arising from the coupling of sur-face processes with the o w eld inside the channel. The BLEs are obtainedby simplifying the comprehensive model described by the Navier-Stokes equa-tions and applying the boundary approximation theory. The surface andgas-phase chemical reactions are described by detailed models.The PDEs are semi-discretized using the method of lines leading to astructured system of di eren tial-algebraic equations (DAEs). The DAEs areintegrated by an implicit method, based on backward di eren tiation formu-las (BDF).