Global simulation of semivolatile organic compounds – development and evaluation of the MESSy submodel SVOC (v1.0)

Octaviani, Mega; Tost, Holger; Lammel, Gerhard

The new submodel SVOC for the Modular Earth Submodel System (MESSy) was developed and applied within the ECHAM5/MESSy Atmospheric Chemistry (EMAC) model to simulate the atmospheric cycling and air–surface exchange processes of semivolatile organic pollutants. Our focus is on four polycyclic aromatic hydrocarbons (PAHs) of largely varying properties. Some new features in input and physics parameterizations of tracers were tested: emission seasonality, the size discretization of particulate-phase tracers, the application of poly-parameter linear free-energy relationships in gas–particle partitioning, and re-volatilization from land and sea surfaces. The results indicate that the predicted global distribution of the 3-ring PAH phenanthrene is sensitive to the seasonality of its emissions, followed by the effects of considering re-volatilization from surfaces. The predicted distributions of the 4-ring PAHs fluoranthene and pyrene and the 5-ring PAH benzo(a)pyrene are found to be sensitive to the combinations of factors with their synergistic effects being stronger than the direct effects of the individual factors. The model was validated against observations of PAH concentrations and aerosol particulate mass fraction. The annual mean concentrations are simulated to the right order of magnitude for most cases and the model well captures the species and regional variations. However, large underestimation is found over the ocean. It is found that the particulate mass fraction of the benzo(a)pyrene is well simulated, whereas those of other species are lower than observed.

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Octaviani, Mega / Tost, Holger / Lammel, Gerhard: Global simulation of semivolatile organic compounds – development and evaluation of the MESSy submodel SVOC (v1.0). 2019. Copernicus Publications.

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