InterCat seminar

First speaker:

Frederik Doktor Skødt Simonsen (IFA, Aarhus University)

Title:

"Action gas phase spectroscopy of superhydrogenated PAHs, using the free electron laser FELIX"

Second speaker:

Zeyuan Tang (IFA, Aarhus University)

Title:

"Fragmentation of polycyclic aromatic hydrocarbons: a possible route for ethylene formation in interstellar medium"

Abstract:

"The fragmentation of polycyclic aromatic hydrocarbons (PAHs) is important for understanding the survivability of PAHs under harsh interstellar environment and the formation of small molecules like H2, C2H2, C2H4. It is a challenge for current computational technology to explain the complex rearrangements of chemical bonds during the fragmentation in a comprehensive manner. This work combines molecular dynamics (MD) and density functional theory (DFT) to investigate the fragmentation of PAHs and propose a possible route for ethylene (C2H4) formation caused by fragmentation. MD simulations have successfully revealed the fragmentation pattern of two hydrogenated pyrenes and confirmed the structure of fragments. We have found that the edge of PAHs having three connected hydrogenated carbon atoms is the active site for ethylene formation. A more general rule for ethylene formation is introduced based on DFT calculations of other PAHs with similar edge structures."