Abstract:
The thesis adresses the object-oriented structuring and numerical
simulation of reaction-diffusion processes within electroanalytical
cells. The work is composed of two parts.
First, a general concept for computer-assisted modeling of dynamic
electrode processes is developed.
The concept is realized as a kinetic compiler that translates almost
arbitrary (electro-)chemical reaction mechanisms into the reaction
and boundary terms of the mathematical model equations.
The mechanisms may include heterogeneous electron transfers,
homogeneous reactions, adsorption processes as well as other
surface reactions.
In the second part, a fully adaptive numerical algorithm is coupled
to the model equations above.
The algorithm is composed of Rosenbrock methods for time
and an adaptive finite element method for space integration.
The validity of the model as well as the reliability of the numerical
algorithm are analysed.
In both parts, the object-oriented design of both the kinetic
compiler and the numerical solvers is discussed.