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Supporting data for the manuscript "Modeling the formation and composition of secondary organic aerosol from diesel exhaust using parameterized and semi-explicit chemistry and thermodynamic models"




Eluri, Sailaja
Cappa, Christopher D.
Friedman, Beth
Farmer, Delphine K.
Jathar, Shantanu

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Laboratory-based studies have shown that combustion sources emit volatile organic compounds that can be photo-oxidized in the atmosphere to form secondary organic aerosol (SOA). In some cases, this SOA can exceed direct emissions of primary organic aerosol (POA). Jathar et al. (2017a) recently reported on experiments that used an oxidation flow reactor (OFR) to measure the photochemical production of SOA from a diesel engine operated at two different engine loads (idle, load), two fuel types (diesel, biodiesel), and two aftertreatment configurations (with and without an oxidation catalyst and particle filter). In this work, we used two different SOA models, the Volatility Basis Set (VBS) model and the Statistical Oxidation Model (SOM), to simulate the formation and composition of SOA for those experiments. Leveraging recent laboratory-based parameterizations, both frameworks accounted for a semi-volatile and reactive POA; SOA production from semi-volatile, intermediate volatility, and volatile organic compounds (SVOC, IVOC and VOC); NOx -dependent parameterizations; multigenerational gas-phase chemistry; and kinetic gas–particle partitioning. Both frameworks demonstrated that for model predictions of SOA mass to agree with measurements across all engine load–fuel–aftertreatment combinations, it was necessary to model the kinetically limited gas–particle partitioning in OFRs and account for SOA formation from IVOCs, which were on average found to account for 70% of the model-predicted SOA. Accounting for IVOCs, however, resulted in an average underprediction of 28% for OA atomic O:C ratios. Model predictions of the gas-phase organic compounds (resolved in carbon and oxygen space) from the SOM compared favorably to gas-phase measurements from a chemical ionization mass spectrometer (CIMS), substantiating the semi-explicit chemistry captured by the SOM. Model–measurement comparisons were improved on using SOA parameterizations corrected for vapor wall loss. As OFRs are increasingly used to study SOA formation and evolution in laboratory and field environments, models such as those developed in this work can be used to interpret the OFR data.


The dataset includes organic aerosol mass and composition (i) measurements from Eluri et al. (2017) and (ii) model predictions from two different frameworks: the statistical oxidation model (SOM) and the volatility basis set (VBS). The dataset is limited to the information presented in the figures.
Department of Mechanical Engineering
Department of Chemistry

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secondary organic aerosol (SOA)
oxidation flow reactor (OFR)
statistical oxidation model (SOM)
intermediate-volatility organic compounds (IVOC)
volatility basis set (VBS)
kinetic gas-particle partitioning


Associated Publications

Eluri, S., Cappa, C. D., Friedman, B., Farmer, D. K., and Jathar, S. H.: Modeling the Formation and Composition of Secondary Organic Aerosol from Diesel Exhaust Using Parameterized and Semi-Explicit Chemistry and Thermodynamic Models, Atmos. Chem. Phys., 18, 13813–13838,, 2018.
Jathar, S. H., Friedman, B., Galang, A. A., Link, M. F., Brophy, P., Volckens, J., Eluri, S., and Farmer, D. K.: Linking Load, Fuel and Emission Controls to Photochemical Production of Secondary Organic Aerosol from a Diesel Engine, Environ. Sci. Technol., 51, 1377–1386,, 2017.
Friedman, B., Link, M. F., Fulgham, S. R., Brophy, P., Galang, A., Brune, W. H., Jathar, S. H., and Farmer, D. K.: Primary and Secondary Sources of Gas-Phase Organic Acids from Diesel Exhaust, Environ. Sci. Technol., 51, 10872-10880., 2017.
Link, M., Friedman, B., Fulgham, R., Brophy, P., Galang, A., Jathar, S., Veres, P., Roberts, J., and Farmer, D.: Photochemical processing of diesel fuel emissions as a large secondary source of isocyanic acid (HNCO), Geophysical Research Letters, 43, 4033-4041., 2016.
Schill, G., Jathar, S., Kodros, J., Levin, E., Galang, A., Friedman, B., Link, M., Farmer, D., Pierce, J., and Kreidenweis, S.: Ice-nucleating particle emissions from photochemically aged diesel and biodiesel exhaust, Geophysical Research Letters, 43, 5524–5531., 2016.