Rate rule development for hydrocarbon additions
From small to large: rate rule development for aromatic hydrocarbons additions
Context and Objectives
Kinetic modeling of aromatic hydrocarbons decomposition and growth is Key to quantitatively predict pollutants formation and carbon deposition. However, the knowledge of the kinetics of large aromatics is hindered by the High computational cost. This thesis aims at developing quantum chemistry-based rate rules for the extension of rate parameters from 1-ring to multiple ring aromatics for the development of more consistent and physically accurate kinetic mechanisms.
Methods and Tools
Quantum chemistry tools for theoretical evaluations.
*Preferred: ‘R&D for industrial applications’ M.Sc. track students, or students who have attended an elective course of molecular modelling.
Contacts
