Quantum Chemical Studies of the Combustion Pathways and Kinetics of Polycyclic Aromatic Hydrocarbons (R-5457)

The purpose of this project is to investigate in details the potential energy surface associated to the reaction pathways involved in the combustion of Polycyclic Aromatic Hydrocarbons (PAHs) of increasing size and complexity, with emphasis on the characterization of the associated energy minima and stationary points, activation enthalpies and entropies, and kinetic rate constants, using RRKM [Rice Ramsperger-Kassel-Marcus] Theory. Detailed studies of these reactions are necessary for a thorough understanding of more complex reactions that are involved in the production of fullerenes, graphenes and soot in combustion flames.

Keywords:REACTION MECHANISMS

Disciplines:Theoretical and computational chemistry