Green Leaf Volatiles on Atmospheric Air / Water Interfaces

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.