Theoretical study of oxidation of acetonitrile with nitrogen trioxide and formation of secondary organic aerosol
کد مقاله : 1162-PHYSCHEM20
مرتضی علی حسینی *، 1مرتضی واحدپور، 2مهسا یوسفیان
1هیئت علمی دانشگاه زنجان
2فارق التحصیل
چکیده مقاله:
This theoretical study investigated the oxidation reaction mechanism of acetonitrile as a volatile organic compound in the atmosphere by nitrogen trioxide in formation of secondary organic aerosol which is fine particulate matter. The B3LYP level with 6-311++G(3df,3pd) basis set was used to optimize geometries of reactants, products, and transition states. One product was obtained through a single transition state and the reaction pathway of the product was discussed and potential energy surface was plotted.thermodynamic data was discussed and the rate constant calculated at atmospheric pressure over the temperature range 300-2500 K. Finally formation of secondary organic aerosol has been discussed.
کلیدواژه ها:
VOC; SOA; acetonitrile; nitrogen trioxide; potential energy surface
وضعیت : مقاله برای ارائه به صورت پوستر پذیرفته شده است