HR: 09:45h
AN: A41B-07    [PDF]
TI: A Comparative Study of Organic Aerosol Models Using Molecular Dynamics Simulations
AU: * Vieceli, J S
EM: jvieceli@uci.edu
AF: University of California, Irvine, Department of Chemistry, Irvine, CA 92697 United States
AU: Tobias, D
EM: dtobias@uci.edu
AF: University of California, Irvine, Department of Chemistry, Irvine, CA 92697 United States
AB: In order to understand the kinetics and mechanisms of organic aerosol processing by gas phase oxidants, various experimental models for the organic aerosols are used. Despite the progress made using these models, a molecular perspective of the relationship between the model structure and the observed dynamics is difficult to obtain experimentally. Molecular dynamics simulations can be used to study organic aerosol models at a molecular level and complement the experimental work. In particular, this presentation will focus on using simulations to compare the collision dynamics of gas phase ozone with alkenes in three different models of organic aerosols. The three model systems include the organic liquid 1-tetradecene, a self-assembled monolayer composed of 1-octene and a phospholipid monolayer adsorbed at the air/water interface. In each system, the collision rate between ozone and the double bonds is determined by an interplay of structural and dynamic factors. These factors include the density of double bonds in the system, the exposure of double bonds at the surface and the length of time ozone is trapped at the interface. The results also emphasize the importance of determining which model most accurately describes atmospheric organic aerosols.
DE: 0305 Aerosols and particles (0345, 4801)
SC: Atmospheric Sciences [A]
MN: 2003 Fall Meeting