Modeling smog chamber measurements of incremental reactivities of volatile organic compounds |
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| Affiliation: | 1. Ford Research Laboratory, Ford Motor Company, MD-3083, P.O. Box 2053, Dearborn, MI 48121, USA;2. Chemical and Environmental Sciences Laboratory, GM R&D Center, MC 480-106-269, 30500 Mound Road, Warren, MI 48090-9055, USA;1. Department of Marine, Earth, and Atmospheric Sciences, NCSU, Raleigh, NC, USA;2. Atmospheric Sciences and Global Change Division, Pacific Northwest National Laboratory, Richland, WA, USA;3. State Key Joint Laboratory of Environment Simulation and Pollution Control, School of Environment, Tsinghua University, Beijing, China;4. Ministry of Education Key Laboratory for Earth System Modeling, Center for Earth System Science, Tsinghua University, Beijing, China;5. Collaborative Innovation Center for Regional Environmental Quality, Beijing, China;1. College of Chemistry & Environment, Minnan Normal University, Zhangzhou 363000, China;2. Department of Environmental Science and Engineering, Xiamen University, Tan Kah Kee College, Zhangzhou 363105, China;3. Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China;1. School of Chemistry & Chemical Engineering, Beijing Institute of Technology, 5 South Zhonguancun Street, Haidian District, Beijing 100081, PR China;2. State Key Lab for Fluorine Greenhouse Gases Replacement and Control Treatment, Zhejiang Research Institute of Chemical Industry, Hangzhou 310023, PR China;1. Division of Hematology/Oncology, Boston Children''s Hospital, Harvard Medical School, Boston, MA;;2. Department of Pediatric Oncology, Dana-Farber Cancer Institute, Harvard Medical School, Boston, MA;;3. Broad Institute of MIT and Harvard, Cambridge, MA;4. Division of Medical Sciences, Harvard Medical School, Boston, MA;1. School of Environmental and Chemical Engineering, Shanghai University, Shanghai, 200444, China;2. State Environmental Protection Key Laboratory of the Cause and Prevention of Urban Air Pollution Complex, Shanghai Academy of Environmental Sciences, Shanghai, 200233, China;3. Ramboll China, Shanghai, 200020, China;4. Ramboll, Novato, CA, 95995, USA |
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| Abstract: | A series of experiments performed at the GM chamber facility provided useful data for the evaluation of two current chemical mechanisms used in airshed models (SAPRC97 and SAPRC93 mechanisms) and a test of their predictions of maximum incremental reactivities which describe the change in ozone caused by adding a small amount of a compound to a polluted urban mixture under high-NOx conditions. In general, the SAPRC97 detailed mechanism performed well in simulating the volatile organic compound (VOC) reactivity experiments for most test species; however, it had a tendency to underpredict incremental reactivities. For base-case runs containing a nine-component urban-surrogate mixture under high-NOx conditions, where maximum concentrations of either O3 or the smog produced (SP=the initial NO oxidized plus the ozone produced) were not attained during a 12-h irradiation, the SAPRC97 performed well while the SAPRC93 underestimated SP or O3 significantly. Under low-NOx conditions where SP or O3 maximums were attained, the SAPRC97 as well as the SAPRC93 underpredicted SP or O3 for runs containing the urban-surrogate mixture. Simulations of incremental reactivity experiments and special chamber runs showed that the SAPRC97 mechanism performed poorly for n-octane and some aromatic isomers such as ethylbenzene and p-xylene, while it performed well for other aromatic isomers such as toluene, m-xylene and 1,3,5-trimethylbenzene. Although, additional chamber data for aromatic isomers is needed to further clarify the parameterized chemical mechanisms for aromatic isomers, the newer SAPRC97 mechanism appears to be much improved over the older SAPRC93 mechanism for simulating aromatic chemistry. |
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