1. Simulation of Regional Secondary Organic Aerosol Formation From Monocyclic Aromatic Hydrocarbons Using a Near‐Explicit Chemical Mechanism Constrained by Chamber Experiments.
- Author
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Lu, Hutao, Huang, Qi, Li, Jingyi, Ying, Qi, Wang, Hongli, Guo, Song, Qin, Momei, and Hu, Jianlin
- Subjects
AROMATIC compounds ,SATURATION vapor pressure ,TOLUENE ,AEROSOLS ,CHEMICAL models ,MOLECULAR structure ,CARBONACEOUS aerosols - Abstract
The formation of secondary organic aerosol (SOA) is inextricably linked to the photo‐oxidation of aromatic hydrocarbons. However, models still exhibit biases in representing SOA mass and chemical composition. We implemented a box model coupled with a near‐explicit photochemical mechanism, the Master Chemical Mechanism (MCMv3.3.1), to simulate a series of chamber studies and assess model biases in simulating SOA from representative monocyclic aromatic hydrocarbons, that is, toluene and three xylene isomers (TX SOA). The box model underpredicted SOA yields of toluene and xylenes by 4.7%–100%, which could be improved by adjusting the saturation vapor pressure (SVP) of their oxidation products. After updating the SVP values, the mass concentration of TX SOA in the Yangtze River Delta region during summer doubled, and there was also an approximate 3% enhancement in the total SOA. Compared to a lumped mechanism used for simulating TX SOA, MCM predicted comparable mass concentrations but exhibited different volatility distributions and oxidation states. Plain Language Summary: Saturation vapor pressure (SVP) is a key factor affecting the partitioning of condensable organic compounds and the formation of secondary organic aerosol (SOA). However, accurate determination of SVP remains challenging due to significant uncertainties associated with limited experimental data or theoretical calculations based on molecular structures. In this study, we assessed the parameterization of SVP for oxidation products of toluene and xylenes using a box model coupled with a near‐explicit photochemical mechanism, the Master Chemical Mechanism (MCMv3.3.1), against SOA chamber experiments. Subsequently, the refined SVP parameterization was incorporated into the regional CMAQ‐MCM‐SOA model, substantially enhancing modeled concentrations of toluene and xylene SOA during summer in the Yangtze River Delta region. This study underscores the significance of accurately representing SOA yields and chemical composition in models to evaluate its impacts comprehensively. Key Points: Adjusted saturation vapor pressure (SVP) significantly reduces secondary organic aerosol (SOA) yield errors from toluene and xylenesToluene and xylene SOA from gas‐particle partitioning doubles with the updated SVP parameterization in the Yangtze River Delta regionMCM and SAPRC07 predicte different volatility distributions and oxidation states for toluene and xylene SOA [ABSTRACT FROM AUTHOR]
- Published
- 2024
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