A comparison of NMHC oxidation mechanisms using specified gas mixtures and trace-P field data

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Gong, Xingyi
Davis, Douglas Dale
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This work has focused on showing the differences among four different NMHC oxidation mechanisms: GT Lurmann, CBIV, RACM, and SAPRC mechanisms. This study was carried out to characterize these mechanisms using both specified NOx/NMHC gas mixtures and observational data from NASAs TRACE-P campaign. The differences among these mechanisms were found to be mainly driven by the use of different kinetic data and the specifics of each oxidation scheme. In the test runs, the differences between mechanisms were shown to be dependent on the levels of NOx and NMHC, as well as the reactivity of NMHC species used. Typically, propane had the smallest impact on all product species, whereas propene had the largest. Differences in the predicted levels of OH and HO2 were much smaller compared to those for CH3O2 and CH2O due to the fact that HOx species were generally less sensitive to the presence of NMHCs. During TRACE-P, which involved flights over only marine areas that were slightly polluted by the inflow of pollutants, the alkanes were the dominant NMHC family. Thus, most of the model runs involved relatively low levels of NMHCs and NOx. Therefore, the levels of OH, HO2, CH3O2, and CH2O predicted by the four mechanisms were not dramatically different. A net O3 increase was found only in areas where the NMHC reactivity was high. Because of the similar O3 destruction rates given by all four mechanisms, the difference in O3 tendency among these mechanisms was mainly determined by the O3 formation rate. A significantly higher (e.g., ~30%) O3 formation was found in the Lurmann mechanism than in CBIV due to the stronger contribution from the NO/RO2 channel in this mechanism. This resulted in a difference in the O3 tendency of a factor of 1.5. A major need in terms of future studies will be that of examining these same four mechanisms with a data set that enfolds observations in more polluted regions.
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