A New Approach to Reaction Path Analysis - Application and Evaluation of the SMART Algorithm

Hannah Schweichler, Myles Bohon
2021 Zenodo  
This work investigates a new approach to reaction path analyses with a focus on the NO formation. NO belongs to the nitrogen oxides, which are hazardous pollutants that not only damage the environment but are also a threat to health. Thus, the decrease of emission is a pressing issue. NO is formed by several pathways in the reaction mechanism. It is challenging, however, to distinguish between the unique contributions of the chemical routes throughout a flame simulation. The reasons are
more » ... ial interdependencies between the pathways and the increasing complexity of kinetic reaction mechanisms. A new method is the Sub-mechanism Accounting and Reaction Tracing (SMART) algorithm. Starting from the initiations, the approach traces and accounts fluxes to specified pathways. Here each species is analyzed at all flame positions for the pathways leading to its formation. The outgoing fluxes to all possible products are then allocated according to the shares of the distinct routes in the formation. For the evaluation, the algorithm was applied to a range of premixed methane flames and the results were compared to common analysis from the literature. The investigations revealed that this novel method overcomes the hurdles and limitations of previous methods. The algorithm predicts steady and reasonable results even for minor pathways. The quality of the outcomes is independent of the equivalence ratio and the kinetic mechanism.
doi:10.5281/zenodo.4650216 fatcat:6yn32x3lp5a3rleflnmncq72ci