Micro-kinetics modeling in the development of aftertreatment systems
Bob Weber, Arthur D. Little
Microkinetics of Catalytic Processes Robert S. Weber Arthur D. Little, Inc., 20 Acorn Park, Cambridge, Massachusetts 02140, USA Microkinetic models are those in which the reaction network is written in terms of elementary steps (reactions that proceed molecularly as written), whose rates are expressed as coupled differential equations. The parameters that appear in such models can, in principle, be related, by quantum chemistry, spectroscopy, thermochemistry and statistical mechanics, to the reaction chemistry of the species. Thus, a microkinetics description of the activity, selectivity and longevity of a catalyst would for a natural bridge between the analysis and synthesis of engineered catalysts. In this talk I will describe our use of microkinetics models in the description of automotive aftertreatment and introduce the software that we have developed to facilitate the manipulations of reaction sets and parameters. We have employed this package, called Bistro?, to model the performance of 3-way catalysts and NOx storage and reduction catalysts. Bistro links to GT-Power and the combination permits the incorporation of detailed catalyst models in the emulation of a complete powetrain.