Green leaf volatiles (GLVs) are oxygenated hydrocarbons that are emitted by plants as a result of conditions such as stress and local weather changes. GLVs can react with atmospheric oxidants both at the surface and within the bulk of water drops, and produce compounds that can contribute significantly to the formation of secondary organic aerosols (SOAs). SOAs are a portion of particulate matter that is poorly understood at present, and can have negative effects on the climate and human health. Here we investigated the adsorption of a gas-phase GLV, 2-methyl-3-buten-2-ol (MBO), and OH radicals on atmospheric air/water interfaces, as well as their interactions on these interfaces, using classical molecular dynamics (MD) simulations and potential of mean force (PMF) calculations. Relevant interfacial properties (free energies, density profiles, orientations, dynamics and number of contacts between MBO and OH radicals) were investigated and discussed in this study.

Molecular dynamics simulations of green leaf volatiles and OH radicals on atmospheric air/water interfaces

245th National Meeting (2013)

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