The Role of Vinoxy Radicals in Gas-Phase Oxidation Mechanisms

West Virginia University Research Corporation, Morgantown WV

Investigators

Abstract

In this project, funded by the Chemical Mechanism, Function, and Properties Program of the Chemistry Division, Professor Fabien Goulay from the Department of Chemistry at West Virginia University investigates combustion and atmospheric reaction mechanisms. The specific focus is on the role of stable free radicals, which can accumulate in these environments and are known to play a major role in the formation of pollutants and toxic compounds. Gas-phase and high-temperature reactions are investigated both experimentally and computationally. This research sheds light on reaction mechanisms that will be used by the combustion and atmospheric community to develop new and more efficient strategies for transportation and power generation. It also provides training opportunities for undergraduate and graduate students. The project investigates the formation and reactivity of radicals derived from the vinoxy radical. These radicals exhibit enhanced stability and lower reactivity, potentially slowing down the chemical oxidation scheme. Kinetic and mechanistic information about the formation of substituted vinoxy-type radicals and their reactions with abundant species are required to reduce uncertainties in atmospheric and combustion models. Professor Goulay and his group will investigate the chemistry of vinoxy-type radicals during the initiation steps of unsaturated carbonyl compounds. Kinetic and product data obtained using a combination of laser spectroscopy and mass spectrometry experiments will be used to benchmark ab initio computational results and infer general mechanisms. The mechanisms, reaction rate coefficients, and product branching ratios for the formation and reaction of vinoxy-type molecules will be available for inclusion in reaction mechanism generators and atmospheric models. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.