Automated mechanism generation. Part 2: Application to atmospheric chemistry of alkanes and oxygenates

In this study, an automated mechanism generation framework was applied to atmospheric chemistry of volatile organic compounds (VOCs) and nitrogen oxides (NO _x ). The framework generates reactions with minimal input based on a small set of reaction operators and includes a hierarchy for specifying rate constants for every reaction created. Mechanisms were generated for formaldehyde-air-NO _x, acetaldehyde-formaldehyde-n-octane-air-NO _x, and acetone-air-NO _x, and the model results were compared to experimental data obtained from smog chambers and to the SAPRC-99 lumped models. The models generated captured the experimental data very well, and their mechanistic formulation provided new insights into the controlling reaction pathways to pollutant formation. The approach applied here is sufficiently general that it can be applied to a wide range of alkane and oxygenate mixtures.