Abstract
Free radicals in atmosphere have played an important role in the atmospheric chemistry. The chloro-Criegee free radicals are produced easily in the decomposition of primary ozonide (POZ) of the trichloroethylene, and can react with O2, NO, NO2, SO2 and H2O subsequently. Then the inorganic salts, polar organic nitrogen and organic sulfur compounds, oxygen-containing heterocyclic intermediates and polyhydroxy compounds can be obtained. The heterogeneous nucleation of oxidation intermediates in the formation of fine particles is investigated using molecular dynamics simulation. The detailed nucleation processes are reported. According to molecular dynamics simulation, the nucleation with a diameter of 2 nm is formed in the Organic Compounds-(NH4)2SO4-H2O system. The spontaneous nucleation is an important process in the formation of fine particles in atmosphere. The model study gives a good example from volatile organic compounds to new fine particles.
Highlights
The ozonolysis of alkenes is an important reaction in atmospheric chemistry, and ozonolysis intermediates-Criegee Intermediates (CIs) can be generated in this progress[3,4]
Many polar intermediates will be formed in the process of trichloroethylene ozonation, such as primary ozonide (POZ), SOZi (i = 1–2), IMi (i = 1–20), and Pi (i = 1–14) (See Supplementary Fig. S1-S3)
These species will participate in the nucleation of new particles or the formation of secondary organic aerosols through their own aggregation or absorbing fine particles in the atmosphere
Summary
The ozonolysis of alkenes is an important reaction in atmospheric chemistry, and ozonolysis intermediates-Criegee Intermediates (CIs) can be generated in this progress[3,4]. Previous studies suggest that aerosols, fog, and cloud water may play a key role in the atmospheric chemistry[11,12,13]. In-cloud SOA formation is likely to enhance organic PM concentrations in the free troposphere and organic aerosol concentrations in locations, and leads to serious pollution in the atmospheric environment. It is well known that oxidants play a crucial role in atmospheric chemistry processes. Free radicals produced by the olefin’s ozonation become a major kind of atmospheric oxidants which is key to the formation of fine particles, and has drawn great attention[27,28,29,30]. TCE is a contaminant as it is highly toxic, carcinogenic, when it is released into the atmosphere and subsurface of groundwater[33,34,35]
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