Numerical tools and methodologies for generating and refining kinetic models of lean NOx traps
Anthony McDaniel, Sandia National Labs
A clear barrier to simulating the dynamic behavior of lean NOx traps (LNT) is a lack of validated kinetic mechanisms able to describe the chemical transformation of reactant species such as NOx, O2, H2O, CO, CO2 and hydrocarbons into products. Deficiencies exist in both the fundamental understanding of the surface chemistry, and in the interpretation of the myriad of experimental results that are published yearly on this topic. This presentation will focus on the development of numerical tools that facilitate mechanism formulation from experimental data and literature sources, as well as evaluation of said mechanisms. Methods of parameter optimization, reaction path analysis, and mechanism reduction will also be discussed within the context of both closed and open source code.