The Mechanism of Limonene Oxidation by the Hydroxyl Radical: An Experimental and Modeling Study

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Description
"The formation of secondary organic aerosol (SOA) in the atmosphere has major implications for both human health and climate, yet the chemical mechanisms leading to SOA formation are poorly understood for many volatile organic compounds (VOCs). Limonene is an abundant 10-carbon VOC, produced by both biogenic and anthropogenic sources, for which the oxidation by the hydroxyl radical (OH) under high NOx conditions is poorly constrained. My thesis research attempted to elucidate the effect of NOx regime on the mechanism of OH oxidation of limonene, and the resulting SOA formation, through a combination of modeling and experimental work. The predictions of a widely-used gas phase model and an in-house partitioning model, both of which use the best existing mechanism for the reaction available (the Master Chemical Mechanism, or MCM), were compared to results from chamber experiments for the OH oxidation of limonene under low and high NOx conditions. Very little SOA was formed in experiments under high NOx conditions, consistent with the partitioning model, but the partitioning model did not correctly predict the high SOA yields for the reaction under low NOx conditions. From gas phase species collected from the high NOx chamber experiments, the presence of three species predicted to have high yields in the gas phase model were confirmed, and structures for several possible species not appearing in the MCM were tentatively proposed. Future work includes experimental confirmation of these possible species and the inclusion of additional mechanistic pathways in the partitioning model to better represent SOA formation."

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