HR: 14:00h
AN: A53B-01    [Abstracts]
TI: Fundamental Interaction Between Atmospheric Radicals and an Aerosol Surface: A Molecular Picture of the Interface
AU: * Francisco, J S
EM: francisc@purdue.edu
AF: Purdue University, Department of Chemistry 560 Oval Dr., W. Lafayette, IN 47907-2084, United States
AB: How gas phase materials become incorporated with aerosol has been an intriguing subject for decades, and considerable work has been done to understand the interactions between closed shell molecules and liquid water. Currently, atmospheric chemists are developing an understanding of the importance of radical chemistry in the atmosphere, and an understanding of the interactions between open-shelled radical species and liquid phase aerosols is now necessary for this field. To probe these interactions, we have used quantum chemistry optimizations to predict the energetics of the hydroperoxy radical in the presence of a spherical water cage. Optimizations were initialized by placing the radical both on the inside and outside of the cage. Our calculations show that it is energetically favorable for the radical to bind to the outside of the cage. The fact that the energy difference between the internal and external configurations is small, however, suggests that there may be a partitioning of radicals between the two states. Chemistry on the surface of an aerosol will be reported. This may have important ramifications for our understanding of radical chemistry and may lend new insight into the role that aerosols play in atmospheric chemical processes.
DE: 0300 ATMOSPHERIC COMPOSITION AND STRUCTURE
DE: 0305 Aerosols and particles (0345, 4801, 4906)
DE: 0317 Chemical kinetic and photochemical properties
SC: Atmospheric Sciences [A]
MN: 2007 Joint Assembly