Improvement in Modeling of OH and HO2 Radical Concentrations during Toluene and Xylene Oxidation with RACM2 Using MCM/GECKO-A

Due to their major role in atmospheric chemistry and secondary pollutant formation such as ozone or secondary organic aerosols, an accurate representation of OH and HO2 (HOX) radicals in air quality models is essential. Air quality models use simplified mechanisms to represent atmospheric chemistry...

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Bibliographic Details
Published in:Atmosphere 2021-06, Vol.12 (6), p.732
Main Authors: Lannuque, Victor, D’Anna, Barbara, Couvidat, Florian, Valorso, Richard, Sartelet, Karine
Format: Article
Language:English
Subjects:
Aerosols
Air quality
air quality modeling
Air quality models
Atmospheric and Oceanic Physics
Atmospheric chemistry
Atmospheric models
Chemistry
Experiments
Free radicals
Geckos
hydroxy radical
Kinetics
Organic compounds
Oxidation
Ozone
Physics
Pollutants
RACM2
Secondary aerosols
Simulation
Toluene
toluene and xylene oxidation
VOCs
Volatile organic compounds
Xylene
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Summary:Due to their major role in atmospheric chemistry and secondary pollutant formation such as ozone or secondary organic aerosols, an accurate representation of OH and HO2 (HOX) radicals in air quality models is essential. Air quality models use simplified mechanisms to represent atmospheric chemistry and interactions between HOX and organic compounds. In this work, HOX concentrations during the oxidation of toluene and xylene within the Regional Atmospheric Chemistry Mechanism (RACM2) are improved using a deterministic–near-explicit mechanism based on the Master Chemical Mechanism (MCM) and the generator of explicit chemistry and kinetics of organics in the atmosphere (GECKO-A). Flow tube toluene oxidation experiments are first simulated with RACM2 and MCM/GECKO-A. RACM2, which is a simplified mechanism, is then modified to better reproduce the HOX concentration evolution simulated by MCM/GECKO-A. In total, 12 reactions of the oxidation mechanism of toluene and xylene are updated, making OH simulated by RACM2 up to 70% more comparable to the comprehensive MCM/GECKO-A model for chamber oxidation simulations.
ISSN:2073-4433
2073-4433
DOI:10.3390/atmos12060732