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Brandon Rotavera, University of Georgia

Ring-Opening Reactions of Ṙ and Q̇OOH Radicals in Cyclic Hydrocarbons: Cyclohexene and Tetrahydropyran

Faculty Host: Prof. Goulay
Rotavera Group Webpage

Reaction mechanisms in low-temperature oxidation of hydrocarbons and biofuels remain of central importance to the development of numerical chemical kinetics models, which serve as input to simulation tools in the design of next-generation combustion systems. The degree to which such models are useful hinges on insight obtained from rigorous experimental measurements. Of particular utility are speciation data in the region where Ṙ + O2 reactions dominate (< 1000 K) and, in specific, the identification of isomers formed via reactions of Ṙ and Q̇OOH radicals and/or species connected to subsequent ketohydroperoxide formation pathways.
Molecular structure plays a central role in reactions mechanisms unfolding below 1000 K. Accordingly, the seminar presents results from a concerted set of studies on cyclohexane, cyclohexene, and tetrahydropyran - six-membered cyclic molecules with different bonding motifs. The results were obtained using multiplexed photoionization mass spectrometry (MPIMS) applied to molecular beams and confirm that ring-opening reactions are facilitated in both cyclohexene and tetrahydropyran, which ultimately impacts the degree of chain-branching expected during combustion.

Brandon Rotavera