257665 Green Leaf Volatiles on Atmospheric Air / Water Interfaces

Monday, October 29, 2012: 2:40 PM
412 (Convention Center )
Thilanga P. Liyana-Arachchi, Kalliat T Valsaraj and Francisco R. Hung, Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, LA

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 oxidant species (OH radicals, NO3 radicals) both at the surface and within the bulk of atmospheric 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 free energy calculations. Relevant interfacial properties (free energies, octanol-water partition coefficients, density profiles, orientations, dynamics and number of contacts between MBO and OH radicals) are investigated and discussed in this study.

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