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Indoor Air Chemistry

Most humans spend more than 90% of their time indoors, where they are exposed to unique sources of air pollution and rich form of surface chemistry.

We use molecular dynamics simulations to gain mechanistic understanding into processes at indoor surfaces. Our simulations are in integral part of the [modeling consortium for the chemistry of indoor environments (MOCCIE), whose members develop comprehensive physical chemical models of indoor air chemistry on length scales from atoms to rooms and time scales from nanoseconds to days. Within MOCCIE, we estimate thermodynamic and kinetic parameters of indoor surface reactions, needed by models on larger length and time scales.

The different temporal and spatial scales involved in modelling indoor air chemistry applied to cross-cutting themes (in italic) in the modelling consortium MOCCIE. — 2019 Environ. Sci.: Processes Impacts

In crowded indoor environments, such as lecture halls, busses or airplanes, the oxidation of skin lipids by atmospheric oxidants contributes largely to indoor air pollution. This chemistry relates directly to our research on skin permeation, as comprehensive models of skin oil oxidation need to include the dermal absorption pathway.

We are always interested in validating our results with experiments, such as sum frequency generation (SFG) spectroscopy.

Images:

1) Abbatt, J.P.D; Wang, C. The atmospheric chemistry of indoor environments. Environ. Sci.: Processes Impacts [Online] 2020, 22, 25-48. https://pubs.rsc.org/en/content/articlelanding/2020/em/c9em00386j (accessed Sep 12, 2024)

2) Shiraiwa, M.; Carslaw, N.; Tobias, D. J.; Waring, M. S.; Rim, D.; Morrison, G.; Lakey, P. S.; Kruza, M.; von Domaros, M.; Cummings, B. E.; Won, Y. Modelling Consortium for Chemistry of Indoor Environments (MOCCIE): Integrating Chemical Processes from Molecular to Room Scales. Environ. Sci.: Processes Impacts [Online] 2019, 21, 1240–1254. https://pubs.rsc.org/en/content/articlelanding/2019/em/c9em00123a (accessed Sep 12, 2024)

3) von Domaros, M.; Lakey, P. S.; Shiraiwa, M.; Tobias, D. J. Multiscale Modeling of Human Skin Oil-Induced Indoor Air Chemistry: Combining Kinetic Models and Molecular Dynamics. J. Phys. Chem. B, 2020, 124, 3836–3843. https://pubs.acs.org/doi/10.1021/acs.jpcb.0c02818 (accessed Sep 12, 2024)