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Volume 16, issue 23
Atmos. Chem. Phys., 16, 15327–15345, 2016
https://doi.org/10.5194/acp-16-15327-2016
© Author(s) 2016. This work is distributed under
the Creative Commons Attribution 3.0 License.
Atmos. Chem. Phys., 16, 15327–15345, 2016
https://doi.org/10.5194/acp-16-15327-2016
© Author(s) 2016. This work is distributed under
the Creative Commons Attribution 3.0 License.

Research article 09 Dec 2016

Research article | 09 Dec 2016

Evaluation of gas-particle partitioning in a regional air quality model for organic pollutants

Christos I. Efstathiou1, Jana Matejovičová1,2, Johannes Bieser3,4, and Gerhard Lammel1,5 Christos I. Efstathiou et al.
  • 1Masaryk University, Research Centre for Toxic Compounds in the Environment, Kamenice 5, 62500 Brno, Czech Republic
  • 2Slovak Hydrometeorological Institute, Jeséniova 17, 83315 Bratislava, Slovak Republic
  • 3Institute of Coastal Research, Helmholtz-Zentrum Geesthacht, Max-Planck-Str. 1, 21502 Geesthacht, Germany
  • 4German Aerospace Center (DLR), Oberpfaffenhofen, 82234 Weßling, Germany
  • 5Max Planck Institute for Chemistry, Multiphase Chemistry Department, Hahn-Meitner-Weg 1, 55128 Mainz, Germany

Abstract. Persistent organic pollutants (POPs) are of considerable concern due to their well-recognized toxicity and their potential to bioaccumulate and engage in long-range transport. These compounds are semi-volatile and, therefore, create a partition between vapour and condensed phases in the atmosphere, while both phases can undergo chemical reactions. This work describes the extension of the Community Multiscale Air Quality (CMAQ) modelling system to POPs with a focus on establishing an adaptable framework that accounts for gaseous chemistry, heterogeneous reactions, and gas-particle partitioning (GPP). The effect of GPP is assessed by implementing a set of independent parameterizations within the CMAQ aerosol module, including the Junge–Pankow (JP) adsorption model, the Harner–Bidleman (HB) organic matter (OM) absorption model, and the dual Dachs–Eisenreich (DE) black carbon (BC) adsorption and OM absorption model. Use of these descriptors in a modified version of CMAQ for benzo[a]pyrene (BaP) results in different fate and transport patterns as demonstrated by regional-scale simulations performed for a European domain during 2006. The dual DE model predicted 24.1 % higher average domain concentrations compared to the HB model, which was in turn predicting 119.2 % higher levels compared to the baseline JP model. Evaluation with measurements from the European Monitoring and Evaluation Programme (EMEP) reveals the capability of the more extensive DE model to better capture the ambient levels and seasonal behaviour of BaP. It is found that the heterogeneous reaction of BaP with O3 may decrease its atmospheric lifetime by 25.2 % (domain and annual average) and near-ground concentrations by 18.8 %. Marginally better model performance was found for one of the six EMEP stations (Košetice) when heterogeneous BaP reactivity was included. Further analysis shows that, for the rest of the EMEP locations, the model continues to underestimate BaP levels, an observation that can be attributed to low emission estimates for such remote areas. These findings suggest that, when modelling the fate and transport of organic pollutants on large spatio-temporal scales, the selection and parameterization of GPP can be as important as degradation (reactivity).

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Gas-particle partitioning is an important process that determines the fate and long-range transport potential of persistent organic pollutants. This work is the first effort to evaluate the behaviour of parameterizations within a regional air quality system adapted for Europe. Results corroborate the significance of the chosen implementation in predicting ambient levels and transport patterns. Implications point to improvements on the side of the emission inventories and aerosol module.
Gas-particle partitioning is an important process that determines the fate and long-range...
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