Speciation of volatile organic compound emissions for regional air quality modeling of particulate matter and ozone

摘要: [1] A new classification scheme for the speciation of organic compound emissions use in air quality models is described. The uses 81 classes to preserve both net gas-phase reactivity and particulate matter (PM) formation potential. Chemical structure, vapor pressure, hydroxyl radical (OH) reactivity, freezing point/boiling point, solubility data were used create classes. Volatile, semivolatile, nonvolatile compounds are included. has been conjunction with Canadian Emissions Processing System (CEPS) process 1990 particle-phase summer winter conditions a domain covering much eastern North America. A simple postprocessing model was analyze speciated terms potential form PM. Previously unresolved that may have significant impact on ozone include biogenic high-reactivity esters internal C6–8 alkene-alcohols anthropogenic ethanol propanol. Organic production associated be 1 or more orders magnitude important than biogenic-associated northern United States cities, factor 3 southern U.S. cities. such as low vapour pressure PAHs, diacids, dialkyl phthalates, high carbon number alkanes particle formation. Primary particles (poorly characterized national databases) dominate total concentrations, followed by secondary primary gas-particle partitioning. influence assumed initial aerosol water concentration subsequent thermodynamic calculations suggests hydrophobic hydrophilic external mixtures, separate treatment these groups required future simulations. post-processing here overestimates relative measurements, lacks complexity regional model, not intended an alternative latter. Results from do, however, provide guidance gases modeling work. Future simulations should attempt speciate detailed profile measurements gaseous high-molecular-mass organics emitted (primary only available mass currently data).