Chemistry graduate student Ivan Titaley has been immersed in polycyclic aromatic hydrocarbon (PAH) research within SRP Project 5 – Formation of Hazardous PAH Breakdown Products in Complex Environmental Mixtures at Superfund Sites under Dr. Staci Simonich.
Recently, Ivan was selected by Dr. Dayle Smith as a sponsored fellow at the Pacific Northwest National Laboratory (PNNL) to get hands-on training in modeling of polycyclic aromatic hydrocarbons. This program is through the Office of Science and Engineering Education (SEE) at PNNL. The selection is commendable, and will allow Ivan to apply new modeling techniquesl in his own research on OPAHs and OHPAHs transformation processes.
To financially support Ivan on this unique training opportunity, he has been awarded an SRP Trainee Externship Award through the SRP Training Core. This activity provides important synergy between Project 5 and Core C – Biostatistics and Modeling.
Dr. Smith will provide mentoring for Ivan to perform computational chemistry work to predict the formation of oxygenated-PAHs (OPAHs) and hydroxy-PAHs (OHPAHs) from higher molecular weight parent PAHs. More specifically, Ivan will be working using the NWChem 6.5 computational chemistry software. Using thermodynamic data on potential OH-PAH-adduct, he will be able to show which compounds will form based on thermodynamic stability.