Multiscale Modeling of Human Skin Oil-Induced Indoor Air Chemistry: Combining Kinetic Models and Molecular Dynamics
journal contributionposted on 27.04.2020, 21:45 by Michael von Domaros, Pascale S. J. Lakey, Manabu Shiraiwa, Douglas J. Tobias
We performed classical molecular dynamics simulations to quantify and understand the nonreactive, dermal uptake of volatile organic compounds formed during the ozonolysis of human skin oils. Our results include surface accommodation coefficients, partitioning constants, bulk diffusivities, and desorption lifetimes. These parameters were used to improve and to constrain the kinetic multilayer model of the surface and bulk chemistry of skin (KM-SUB-Skin). By comparing common outputs (bulk accommodation coefficients), we cross-validate the two approaches and, thus, increase the level of trust in their predictions relevant to indoor air chemistry.