A new condensed toluene mechanism for Carbon Bond: CB05-TU |
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| Authors: | Gary Z Whitten Gookyoung Heo Yosuke Kimura Elena McDonald-Buller David T Allen William PL Carter Greg Yarwood |
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| Institution: | 1. Joint International Research Laboratory of Atmospheric and Earth System Sciences, School of Atmospheric Sciences, Nanjing University, Nanjing, China;2. Jiangsu Provincial Collaborative Innovation Center for Climate Change, Nanjing, China;3. Department of Civil and Environmental Engineering, Hong Kong Polytechnic University, Hong Kong;4. Institute of Tropical and Marine Meteorology, China Meteorological Administration, Guangzhou, China;5. Jiangsu Provincial Key Laboratory of Geographic Information Science and Technology, International Institute for Earth System Science, Nanjing University, Nanjing 210023, China;1. State Key Joint Laboratory of Environmental Simulation and Pollution Control, College of Environmental Sciences and Engineering, Peking University, Beijing, China;2. Chengdu Academy of Environmental Sciences, Chengdu, China;3. Beijing Innovation Center for Engineering Sciences and Advanced Technology, Peking University, 100871, Beijing, China |
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| Abstract: | Toluene is ubiquitous in urban atmospheres and is a precursor to tropospheric ozone and aerosol (smog). An important characteristic of toluene chemistry is the tendency of some degradation products (e.g., cresols and methyl-catechols) to form organic nitro and nitrate compounds that sequester NOx (NO and NO2) from active participation in smog formation. Explaining the NOx sinks in toluene degradation has made mechanism development more difficult for toluene than for many other organic compounds. Another challenge for toluene is explaining sources of radicals early in the degradation process. This paper describes the development of a new condensed toluene mechanism consisting of 26 reactions, and evaluates the performance of CB05 with this new toluene scheme (Toluene Update, TU) against 38 chamber experiments at 7 different environmental chambers, and provides recommendations for future developments. CB05 with the current toluene mechanism (CB05-Base) under-predicted the maximum O3 and O3 production rate for many of these toluene–NOx chamber experiments, especially under low-NOx conditions (NOx]t=0 < 100 ppb). CB05 with the new toluene mechanism (CB05-TU) includes changes to the yields and reactions of cresols and ring-opening products, and showed better performance than CB05-Base in predicting the maximum O3, O3 formation rate, NOx removal rate and cresol concentration. Additional environmental chamber simulations with xylene–NOx experiments showed that the TU mechanism updates tended to improve mechanism performance for xylene. |
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