How do molecules behave on the surface of atmospheric particles—and how can we predict that behavior? In this project, we use quantum chemistry and computer modeling to explore chemical reactions that occur on aerosol surfaces. These reactions can be difficult to observe directly, so theoretical tools help us see what’s happening at the molecular level.
We use quantum mechanical methods to simulate how atmospheric trace compounds, like nitrates, bind to particle surfaces such as titanium dioxide. The image above corresponds to energy minimized structures of nitrates adsorbed onto titanium dioxide particles. These models allow us to predict how the molecules might interact, what the most stable configurations are, and how their spectroscopic signatures might change once they’re adsorbed.
We also draw from environmental and engineering approaches, using simplified box models to interpret the results of our experiments and explore how particle chemistry affects the larger atmosphere. This combination of molecular modeling and system-level analysis provides an interdisciplinary perspective, ideal for students interested in chemistry, physics, or environmental and chemical engineering.
Excited by the idea of using theory and modeling to solve real-world atmospheric problems? Join us and help uncover the chemistry happening at the surface of our sky.