| Title: | Inter-comparisons of VOC oxidation mechanisms based on box model: A focus on OH reactivity |
| Author(s): | Yang X; Yuan B; Peng Z; Peng Y; Wu C; Yang S; Li J; Shao M; |
| Address: | "Institute for Environmental and Climate Research, Jinan University, Guangzhou 511443, China; Guangdong-Hongkong-Macau Joint Laboratory of Collaborative Innovation for Environmental Quality, Guangzhou 511443, China. Institute for Environmental and Climate Research, Jinan University, Guangzhou 511443, China; Guangdong-Hongkong-Macau Joint Laboratory of Collaborative Innovation for Environmental Quality, Guangzhou 511443, China. Electronic address: byuan@jnu.edu.cn. Department of Chemistry and Cooperative Institute for Research in Environmental Sciences, University of Colorado, Boulder, CO 80309, USA" |
| DOI: | 10.1016/j.jes.2021.09.002 |
| ISSN/ISBN: | 1001-0742 (Print) 1001-0742 (Linking) |
| Abstract: | "Volatile organic compounds (VOCs) oxidation processes play a very important role in atmospheric chemistry, and the chemical reactions are expressed in various manners in chemical mechanisms. To gain an improved understanding of VOCs evolution during oxidation processes and evaluate the discrepancies of VOCs oxidation schemes among different mechanisms, we used the total VOC reactivity as a diagnostic and evaluated tool to explore the differences for six widely used chemical mechanisms. We compared the total VOC reactivity evolution under high-NO(x) conditions for several sets of precursors, including n-pentane, toluene, ethene, isoprene and a mixture of 57 Photochemical Assessment Monitoring Stations (PAMS) species in a 0-D photochemical box model. Inter-comparison of total VOC reactivity of individual precursor simulations showed discrepancies to different extent of the oxidation schemes among the studied mechanisms, which are mainly attributed to the different lumping approaches for organic species. The PAMS simulation showed smaller discrepancy than individual precursor cases in terms of total VOC reactivity. SAPRC07 and RACM2 performances are found to better match the MCM for simulation of total VOC reactivity. Evidences suggest that the performance in simulating secondary organic products, OH concentrations and NO(x) concentrations are related to the OH reactivity discrepancies among various chemical mechanisms. Information in this study can be used in selection of chemical mechanisms to better model OH reactivity in different environments. The results in this study also provide directions to further improve the ability in modelling total VOC reactivity with the chemical mechanisms" |
| Keywords: | "*Air Pollutants/analysis Computer Simulation Environmental Monitoring/methods Models, Chemical *Ozone/chemistry *Volatile Organic Compounds/analysis Box model Chemical mechanism Total VOC reactivity VOC oxidation VOCs;" |
| Notes: | "MedlineYang, Xiaoyun Yuan, Bin Peng, Zhe Peng, Yuwen Wu, Caihong Yang, Suxia Li, Jin Shao, Min eng Netherlands 2022/04/24 J Environ Sci (China). 2022 Apr; 114:286-296. doi: 10.1016/j.jes.2021.09.002. Epub 2022 Feb 23" |
