Kinetic modeling of Pyrrole pyrolysis and oxidation as a representative of Fuel Nitrogen
Heterocyclic, nitrogenated compounds are important structures in in coals, tars as well as in biofuels and bio-oils. More generally, compounds like pyrrole and pyrrolidine are used to represent fuel nitrogen in such mixtures, and a proper understanding of the decomposition pathways is necessary to quantify the formation of nitrogen oxides (NOx).
To date, there is no comprehensive model of pyrrole oxidation. The purpose of this thesis is setting up a detailed kinetic model describing the pyrolysis and oxidation of pyrrole. Starting from the previous investigations of kinetics of pyrrole pyrolysis, and leveraging the analogies with cyclopentadiene and pyrrolydine, the pyrrole model will be built up following a hierarchical and modular approach. In this way, it will benefit from the recently developed mechanisms of NOx formation and ammonia combustion, already part of the POLIMI framework.
The state-of-the-art experimental data collected in shock tube, flow reactor and stirred reactor will aid the student in the development of the mechanism; then, the mechanism will be validated in more complex configurations, like 1-dimensional flames.
Duration: 12 months
Experimental activities: no
Skills: basics of chemical kinetics
Advisor: Alessandro Stagni
People involved: Alessio Frassoldati