Structural Analysis of Combustion Mechanisms

TL;DR

This paper analyzes 39 combustion mechanisms for hydrogen, carbon monoxide, and methanol using ReactionKinetics, demonstrating robustness and providing insights into the diversity and development stage of these mechanisms.

Contribution

It introduces a method for analyzing combustion mechanisms that is robust to reaction rate variations and useful for mechanism comparison and reduction.

Findings

Hydrogen mechanisms share 90% of reaction steps

CO mechanisms show greater diversity in species and reactions

Methanol mechanisms are few and highly varied

Abstract

39 detailed mechanisms for combustion of hydrogen, carbon monoxide and methanol are investigated using ReactionKinetics, a Mathematica based package. The obtained results in most cases do not depend on the choice of reaction rate coefficients, the methods only use the underlying sets of reaction steps, thus the results are robust and general in a certain sense. These investigations can be used before or in parallel with usual numerical investigations, such as pathway analysis, sensitivity analysis, parameter estimation or simulation. The considered hydrogen mechanisms shared 90% of common reaction steps. The CO combustion mechanisms show a larger variety both in species and in reaction steps. There exist only a few methanol combustion mechanisms; the big differences between them shows that the modelling community is only at the very beginning of exploring this process. The package and the methods may be useful for automatic mechanism generations, testing, comparing and reduction of mechanisms as well, especially in the case of large systems.