AVS 47th International Symposium
    Surface Science Monday Sessions
       Session SS1-MoA

Paper SS1-MoA9
Mocart: A Tool for Simulation of Heterogeneous Reactions Systems by a Monte-Carlo Method

Monday, October 2, 2000, 4:40 pm, Room 208

Session: Model Catalysts at High Pressures
Presenter: F. Behrendt, Universität Heidelberg, Germany
Authors: R. Kissel-Osterrieder, Universität Heidelberg, Germany
F. Behrendt, Universität Heidelberg, Germany
J. Warnatz, Universität Heidelberg, Germany
Correspondent: Click to Email
A general purpose program called mocart for dynamical Monte-Carlo simulations of catalytic surface reactions has been developed. The stochastic model is based on the Master equation. Inputs for the program are the catalytic surface and its structure, the adsorbates and their initial distribution, the elementary reaction steps and their rate coefficients, and the adsorbate-adsorbate interactions, which can be defined for a variety of systems. The Monte-Carlo program is embedded in a computational fluid dynamics code for simulation of stagnation flow fields directed towards a reactive surface. Various aspects of performance improvements are discussed for three applications of this code. These cover the effects of defect sides on the evolution of reaction waves, the formation of spatio-temporal pattern, and models systems for supported catalyst. For all cases, the numerical results are compared with experimental observations.