An updated chemical mechanism for hydrocarbon/NOx/SO2 photooxidations suitable for inclusion in atmospheric simulation models

Atkinson, Roger; Lloyd, A. C.; Winges, Linda D.

doi:10.1016/0004-6981(82)90055-5

Cited by 207 publications

(53 citation statements)

References 24 publications

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“…Mechanism D is the current EPA EKMA kinetic mechanism; mechanism C is a multicomponent mechanism similar to that of Atkinson, Lloyd, and Winges. 3 We have obtained essentially the same results by changing only the two inorganic reactions just noted in the Dodge mechanism. 4 All current mechanisms are probably somewhat more sensitive to hydrocarbons in an absolute sense than is the case for t*he original Dodge/EKMA mechanism.…”

Section: 0supporting

confidence: 63%

Comment

Killus¹,

Whitten²

1983

Journal of the Air Pollution Control Association

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Section: 0supporting

confidence: 63%

Comment

Killus¹,

Whitten²

1983

Journal of the Air Pollution Control Association

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“…The resulting methylperoxyradical, CH 3 0 2 , reacts mainly with NO CH 3 0 2 + NO~CH 3 0 + N0 2 (7) (8) (9) to form the methoxy radical CH 3 0, which in turn reacts with O 2 to yield formaldehyde, CH 2 0, and H0 2 : CH 3 0 + O 2~C H 2 0 + H0 2 (10) Analogous reactions occur in the oxidation of light non-methane hydrocarbons, NMHC, (Atkinson et al, 1982) which in total can be more important than CH 4 (er. Rudolph et al, 1980; Ehhalt et al, 1986).…”

Section: Oh + Ch 4~h2 0 + Chmentioning

confidence: 99%

Measurements of tropospheric OH concentrations: A comparison of field data with model predictions

et al. 1987

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Abstract. Using long path UV absorption spectroscopy we have measured OH concentrations close to the earth's surface. The OH values observed at two locations in Germany during 1980 through 1983 range from 0.7 x 1()6 to 3.2 x 10" cm-3 • Simultaneously we measured the concentrations of 03, H20, NO, N02, CH 4 , CO, and the light non methane hydrocarbons. We also determined the photolysis rates of 0 3 and N0 2 • This allows calculations of OH using a zero dimensional time dependent model. The modelled OH concentrations significantly exceed the measured values for low NO," concentrations. It is argued that additional, so far unidentified, HO x loss reactions must be responsible for that discrepancy.

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“…It takes into account the space-time variability of environmental factors such as: concentration of ozone atmospheric stability class, relative humidity, total solar radiation intensity and the plume NO x concentrations. SO 2 and NO x transformations in the night time in the gas phase are described by constant coefficients of conversion implemented in the module while the rate of aqueous-phase conversion of SO 2 to sulphate is parameterized as a function of the relative humidity [12,47]. Heterogeneous reactions leading to the formation of sulphates are irreversible in contrast to the nitrates formation processes which are reversible because of the equilibrium which is established between nitric acid, ammonia, and ammonium nitrate.…”

Section: Description Of Considered Chemical Transformation Modulesmentioning

confidence: 99%

Impact of Use of Chemical Transformation Modules in Calpuff on the Results of Air Dispersion Modelling

Oleniacz

Rzeszutek

Bogacki

2016

Ecological Chemistry and Engineering S

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Assessment of the impact on air quality for combustion sources should be carried out using advanced modelling systems with chemical transformation modules taken into account, especially for the facilities characterized by significant emission of gaseous air pollutants (including SO2). This approach increases the reliability of the obtained evaluation results by modelling the formation of secondary inorganic aerosol (SIA) in the air which can substantially contribute to PM10. This paper assesses in this regard selected chemical transformation modules (MESOPUFF, RIVAD/ARM3, ISORROPIA/RIVAD) available in the CALPUFF model (v. 6.42) and its application in the atmospheric dispersion modelling of air emissions from a coal-fired large combustion plant (LCP) not equipped with a flue gas desulphurization (FGD) system. It has been proven that consideration an additional mechanism of secondary sulfate aerosol formation in aqueous phase in the ISORROPIA/RIVAD module (AQUA option) causes a significant increase in the annual average concentration of PM10 in the air compared to the other considered options, along with the calculation variant which excludes chemical transformation mechanisms. Type of the selected chemical transformation module has no significant effect on the results of modelled NO, NO2 and NOx concentrations in the air. However, it can lead to different SO2 results, especially for annual averaged, and in some points, for the hourly averaged concentrations.

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An updated chemical mechanism for hydrocarbon/NOx/SO2 photooxidations suitable for inclusion in atmospheric simulation models

Cited by 207 publications

References 24 publications

Comment

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Measurements of tropospheric OH concentrations: A comparison of field data with model predictions

Impact of Use of Chemical Transformation Modules in Calpuff on the Results of Air Dispersion Modelling

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