Effects of Iron Addition on the Collision of Polycyclic Aromatic Hydrocarbon Clusters: A Molecular Dynamics Study

In this work, soot particle size distributions in iron-doped premixed ethylene flames are examined using scanning mobility particle sizer measurements. It is found that iron addition promotes the growth in soot particle size, and the enhanced particle coagulation is inferred to be an important reason. To support that, the influence of iron addition on the coagulation of polycyclic aromatic hydrocarbon (PAH) clusters, the analogue of incipient soot particles, is further investigated using molecular dynamics simulations. Based on the results of hundreds of binary head-on collision simulations, the collision between two coronene-Fe-coronene dimers is found to have a significantly higher coagulation efficiency than that between two coronene dimers. However, this enhancement effect weakens as the size of the PAH monomer increases. Although the coagulation efficiency can be increased by iron addition, the collision frequency is almost unaffected, as revealed from the binary off-central collision simulations. Moreover, the simulation results of coronene cluster growth via coagulation show that iron addition promotes coronene cluster growth, leading to larger cluster size, which may explain the larger soot particle size observed in iron-doped flames.