Reaction class based mechanisms
Reaction class based kinetic mechanism optimization for aromatic hydrocarbo
Context and Objectives
Kinetic modeling of aromatic hydrocarbons formation, pyrolysis and oxidation is a key step in the prediction of soot formation from fuel combustion or to model the generation of carbonaceous nanoparticles from flames. The increasing knowledge on the reactivity of these compounds is only partially classified in a systematic way according to reaction classes. This thesis aims at building an efficient framework for kinetic model optimization (based on Ideal and real reactor experimental data) according to reaction classes and rate rules.
Methods and Tools
Kinetic simulations and model optimization with OpenSMOKE++ and OpenSMOKE++. Framework for rate rules development according to molecular structure: Python. Recommended: basic knowledge of Python and/or C++.
Contacts
