Heterogeneous chemistry at aerosol surfaces has been shown to play an important role in the atmosphere with repercussions for the environment at the local, regional and global levels. Physicochemical processes at the surfaces can lead to significant changes of the hygroscopicity and optical properties of the particles, and can alter the particle chemical composition and phases. In this talk, we will describe our current efforts aimed at providing a molecular-level description of heterogeneous physicochemical processes taking place on model aerosol surfaces. Particular focus will be placed on recent developments of mixed quantum mechanics / molecular mechanics approaches for the characterization of reactive uptake on complex surfaces.

Heterogeneous chemistry on aerosols: Molecular-level modeling and simulation

244th National Meeting (2012)

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