On the Challenges of Using Micro Kinetics in Simulation of Technical Reactors: Emission Control of IC Engines and Solid-Oxide Cells

Olaf Deutschmann from Karlsruher Institut for Technologie
Cemo 100D

The enormous progress in microscopic and spectroscopic techniques as well as in
theoretical chemistry and computations have led to a fundamental understanding of
the mechanisms of many heterogeneous catalytic and electro-catalytic reactions. The
challenge today often consists in the transfer of knowledge from the microscopic,
laboratory scale into the macroscopic, real world scale, because in technical reactors
the chemical object may significantly differ from the model system, change its state
and structure in operando, and interacts with mass and heat transfer processes. The
implementation of molecular models into simulations of technical processes is anything
but straight-forward.
This seminar discusses the development, evaluation, potentials and limitations of
reaction kinetics suitable for the integration into computational tools for the simulation
of technical devices. This research benefits from methods in data analysis, for instance
by using CaRMeN [1], a novel tool for archiving, analysis, and development of reaction
The use of reaction mechanisms and kinetics in technical applications will exemplarily
be presented for two different areas: (1) Controlling emissions from lean operated
natural-gas and diesel engines with focusses on methane and formaldehyde oxidation
[2] and ammonia generation from urea-water-solution for SCR of NOx [3]. (2) Hightemperature
fuel and electrolysis cells using solid oxides to convert fuel in electrical
energy and vice versa [4].