TY - JOUR
T1 - Improvement in modeling of oh and ho2 radical concentrations during toluene and xylene oxidation with racm2 using mcm/gecko-a
AU - Lannuque, Victor
AU - D’anna, Barbara
AU - Couvidat, Florian
AU - Valorso, Richard
AU - Sartelet, Karine
N1 - Publisher Copyright:
© 2021 by the authors. Licensee MDPI, Basel, Switzerland.
PY - 2021/6/1
Y1 - 2021/6/1
N2 - 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.
AB - 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.
KW - Air quality modeling
KW - Atmospheric chemistry
KW - Hydroxy radical
KW - RACM2
KW - Toluene and xylene oxidation
UR - https://www.scopus.com/pages/publications/85108436014
U2 - 10.3390/atmos12060732
DO - 10.3390/atmos12060732
M3 - Article
AN - SCOPUS:85108436014
SN - 2073-4433
VL - 12
JO - Atmosphere
JF - Atmosphere
IS - 6
M1 - 732
ER -