Heterogeneous chemistry in the atmosphere play a critical role in altering the hygroscopicity and optical properties of aerosol particles as well as in influencing the chemical composition of the air. Both these processes have direct and indirect effects on the Earth's radiative balance with severe repercussions for the environment. Moreover, airborne particles have been associated with cardiovascular disease, lung cancer and asthma, and have been directly linked to increased mortality. Here, we describe our computational studies aimed at addressing some of the currently outstanding problems with a specific focus on molecular-level simulations of physicochemical processes associated with the formation of new aerosol particles, water uptake on sea spray aerosols, and heterogeneous chemical reactions on ice surfaces. This is accomplished through the application of our methodology that combines the description of the molecular interactions at a quantum-mechanical level with the representation of the nuclear quantum dynamics within the path-integral formalism.

Computational modeling of atmospheric chemistry:  From clusters to aerosols

243rd National Meeting (2012)

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