Identification of pathways for polyaromatic growth using molecular dynamics

Reaction pathways for polyaromatic growth in combustion environments are explored theoretically using molecular dynamic techniques. The reaction systems considered include cyclization reactions that involve H atom migration. Specifically we examine the absorption of acetylene on an aromatic ring radical. The Parallel Replica method for accelerating Molecular Dynamics calculations is used to screen reaction pathways. The information obtained through the use of Molecular Dynamics runs are then analyzed with quantum chemical methods and thermodynamic data for the key compounds.