Investigation of ammonia oxidation reaction mechanism including formation and reduction of nitrogen oxides and nitrous oxide

Ammonia has great potential as a carbon-free alternative to fossil fuels in the marine sector. In order to minimize the emissions of NOx, unburned NH3 and N2O from the exhaust gas of a new type of ammonia engine, a better understanding of the reaction mechanisms is required.

Target:

The aim of the master thesis is to develop a 1D model for the reaction mechanism of ammonia oxidation using a plug flow reactor model as the first step. The reaction mechanism shall consider the formation and reduction of nitrogen oxides as well as nitrous oxide depending on the conditions of the surrounding gas phase. It must be capable of predicting the influence of lean and rich conditions as well as different fuel blending situations, e.g. the presence of hydrogen or hydrocarbons, on the active reaction pathway. The available in-house experimental data as well as literature data will be used for calibration and validation of the model.

Tasks:

Literature review and evaluation of the available detailed kinetic mechanisms
Introduction to Cantera (open-source tool to simulate chemical kinetics, thermodynamics, and transport processes)
Implementation of the plug flow reactor model in Cantera and validation of the 1D model with experimental data
Sensitivity analysis and mechanism simplification
Writing the master thesis

Starting date: As soon as possible

Duration: Approximately 6 months

Contact:

Univ.-Prof. Dr.-Ing. Nicole Wermuth, +43 (316) 873-30087, nicole.wermuth@lec.tugraz.at

Dr. Ramin Mehrabian, +43 (316) 873-30096, ramin.mehrabian@lec.tugraz.at