Inter-comparisons of VOC oxidation mechanisms based on box model:A focus on OH reactivity

作     者：Xiaoyun Yang Bin Yuan Zhe Peng Yuwen Peng Caihong Wu Suxia Yang Jin Li Min Shao Xiaoyun Yang;Bin Yuan;Zhe Peng;Yuwen Peng;Caihong Wu;Suxia Yang;Jin Li;Min Shao

作者机构：Institute for Environmental and Climate ResearchJinan UniversityGuangzhou 511443China Guangdong-Hongkong-Macao Joint Laboratory of Collaborative Innovation for Environmental QualityGuangzhou 511443China Department of Chemistry and Cooperative Institute for Research in Environmental SciencesUniversity of ColoradoBoulderCO 80309USA 

出 版 物：《Journal of Environmental Sciences》 (环境科学学报（英文版）)

年 卷 期：2022年第34卷第4期

页      面：286-296页

核心收录：

学科分类：07[理学] 070602[理学-大气物理学与大气环境] 0706[理学-大气科学] 0703[理学-化学] 

基　　金：supported by the National Natural Science Foundation of China(No.41877302) Guangdong Natural Science Funds for Distinguished Young Scholar(No.2018B030306037) the National Key R&D Plan of China(No.2019YFE0106300) Guangdong Innovative and Entrepreneurial Research Team Program(No.2016ZT06N263) supported by the Special Fund Project for Science and Technology Innovation Strategy of Guangdong Province(No.2019B121205004) 

主　　题：VOCs Box model Chemical mechanism Total VOC reactivity VOC oxidation 

摘      要：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)xconditions 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.