This data documents the results of chamber modeling and chemical transport modeling of the contribution of Intermediate Volatility Organic Compounds to mobile-source organic aerosol formation in California. The data show that IVOCs make up a significant fraction of the total source of secondary organic aerosol in urban environments and that mobile sources make up only about one third to half of the total IVOC emissions. Other urban sources of IVOCs were explored. These data are visualized and presented in the figures published in a peer-reviewed manuscript (with corresponding title) in Atmospheric Chemistry and Physics. The raw CMAQ output data are backed up and preserved on the ATMOS supercomputing system at the National Computing Center in Durham, North Carolina. The file location on the ASM server is: /asm/MOD3DEV/bmurphy/Models/cmaq/CMAQ_Ben/Projects/quanyang_181212/data. This dataset is associated with the following publication: Lu, Q., B. Murphy, M. Qin, P.J. Adams, Y. Zhao, H. Pye, C. Efstathiou, C. Allen, and A. Robinson. Simulation of organic aerosol formation during the CalNex study: updated mobile emissions and secondary organic aerosol parameterization for intermediate-volatility organic compounds. Atmospheric Chemistry and Physics. Copernicus Publications, Katlenburg-Lindau, GERMANY, 20(7): 4313–4332, (2020).

Data contains CMAQ code, VCPy code, CMAQ input files, and output files used in the work of Pennington et al.

Gasoline- and diesel-fueled engines are ubiquitous sources of air pollution in urban environments. They emit both primary particulate matter and precursor gases that react to form secondary particulate matter in the atmosphere. In this work, we use experimentally derived inputs and parameterizations to predict concentrations and properties of organic aerosol (OA) from mobile sources in southern California using a three-dimensional chemical transport model, the Community Multiscale Air Quality Model (CMAQ). The updated model includes secondary organic aerosol (SOA) formation from unspeciated intermediate volatility organic compounds (IVOC). Compared to the treatment of OA in the traditional version of CMAQ, which is commonly used for regulatory applications, the updated model did not significantly alter the predicted OA mass concentrations but it did substantially improve predictions of OA sources and composition (e.g., POA-SOA split), and ambient IVOC concentrations. The updated model, despite substantial differences in emissions and chemistry, performs similar to a recently released research version of CMAQ. Mobile sources are predicted to contribute about 30–40 % of the OA in southern California (half of which is SOA), making mobile sources the single largest source contributor to OA in southern California. The remainder of the OA is attributed to non-mobile anthropogenic sources (e.g., cooking, biomass burning) with biogenic sources contributing less than 5 % to the total OA. Gasoline sources are predicted to contribute about thirteen times more OA than diesel sources; this difference is driven by differences in SOA production. Model predictions highlight the need to better constrain multi-generational oxidation reactions in chemical transport models. This dataset is associated with the following publication: Jathar, S., M. Woody, H. Pye, K. Baker, and A. Robinson. Chemical transport model simulations of organic aerosol in southern California: model evaluation and gasoline and diesel source contributions. Atmospheric Chemistry and Physics. Copernicus Publications, Katlenburg-Lindau, GERMANY, 17: 4305-4318, (2017).

Gasoline- and diesel-fueled engines are ubiquitous sources of air pollution in urban environments. They emit both primary particulate matter and precursor gases that react to form secondary particulate matter in the atmosphere. In this work, we use experimentally derived inputs and parameterizations to predict concentrations and properties of organic aerosol (OA) from mobile sources in southern California using a three-dimensional chemical transport model, the Community Multiscale Air Quality Model (CMAQ). The updated model includes secondary organic aerosol (SOA) formation from unspeciated intermediate volatility organic compounds (IVOC). Compared to the treatment of OA in the traditional version of CMAQ, which is commonly used for regulatory applications, the updated model did not significantly alter the predicted OA mass concentrations but it did substantially improve predictions of OA sources and composition (e.g., POA-SOA split), and ambient IVOC concentrations. The updated model, despite substantial differences in emissions and chemistry, performs similar to a recently released research version of CMAQ. Mobile sources are predicted to contribute about 30–40 % of the OA in southern California (half of which is SOA), making mobile sources the single largest source contributor to OA in southern California. The remainder of the OA is attributed to non-mobile anthropogenic sources (e.g., cooking, biomass burning) with biogenic sources contributing less than 5 % to the total OA. Gasoline sources are predicted to contribute about thirteen times more OA than diesel sources; this difference is driven by differences in SOA production. Model predictions highlight the need to better constrain multi-generational oxidation reactions in chemical transport models. This dataset is associated with the following publication: Jathar, S., M. Woody, H. Pye, K. Baker, and A. Robinson. Chemical transport model simulations of organic aerosol in southern California: model evaluation and gasoline and diesel source contributions. Atmospheric Chemistry and Physics. Copernicus Publications, Katlenburg-Lindau, GERMANY, 17: 4305-4318, (2017).

The data includes (1) one zip file of CMAQ code used for simulations in the manuscript and (2) a link to field data (total alkyl nitrates) used for evaluation. See S-T13-TNO2ANsPNsTDLIF_CTR_20130601_RE.ict at the link for measurement information. For other information, please contact the corresponding authors Havala Pye (pye.havala@epa.gov) and Ron Cohen. This dataset is associated with the following publication: Zare, A., K. Fahey, G. Sarwar, R. Cohen, and H. Pye. Vapor-Pressure Pathways Initiate but Hydrolysis Products Dominate the Aerosol Estimated from Organic Nitrates. ACS Earth and Space Chemistry. American Chemical Society, Washington, DC, USA, 3(8): 1426-1437, (2019).

The data includes (1) one zip file of CMAQ code used for simulations in the manuscript and (2) a link to field data (total alkyl nitrates) used for evaluation. See S-T13-TNO2ANsPNsTDLIF_CTR_20130601_RE.ict at the link for measurement information. For other information, please contact the corresponding authors Havala Pye (pye.havala@epa.gov) and Ron Cohen. This dataset is associated with the following publication: Zare, A., K. Fahey, G. Sarwar, R. Cohen, and H. Pye. Vapor-Pressure Pathways Initiate but Hydrolysis Products Dominate the Aerosol Estimated from Organic Nitrates. ACS Earth and Space Chemistry. American Chemical Society, Washington, DC, USA, 3(8): 1426-1437, (2019).

Dataset contains CMAQv5.3-predicted hourly average concentrations of organic aerosol and other species (HO2, NO, NO3, O3, OH) for Hyytiala, Finland (location of BAECC field campaign) and Centreville, AL, USA (main location of SOAS field campaign) for 2016. How species were created from raw CMAQ output is defined in Table S2 of the paper this data supports. CMAQ v5.3 code is also linked here. The specific configuration of CMAQ is described in the manuscript associated with this data. This dataset is associated with the following publication: Lee, B., E. D'Ambro, F. Lopez-Hilfiker, S. Schobesberger, C. Mohr, M. Zawakowicz, J. Liu, J. Shilling, W. Hu, B. Palm, J. Jimenez, L. Hao, A. Virtanen, H. Zhang, A. Goldstein, H. Pye, and J. Thornton. Resolving Ambient Organic Aerosol Formation and Aging Pathways with Simultaneous Molecular Composition and Volatility Observations. ACS Earth and Space Chemistry. American Chemical Society, Washington, DC, USA, 4(3): 391-402, (2020).

Observations made during the 2010 CalNex measurement campaign. This dataset is associated with the following publication: Woody , M., K. Baker , P. Hayes, J. Jimenez, B. Koo, and H. Pye. Understanding sources of organic aerosol during CalNex-2010 using the CMAQ-VBS. Atmospheric Chemistry and Physics. Copernicus Publications, Katlenburg-Lindau, GERMANY, 16: 4081-4100, (2016).

VCPy predicts organic emission from volatile chemical products. Data here includes year 2017 emissions by sub product use category (sub PUC) and total for the United States. In addition, the VCPy model code is linked.

Dataset contains information displayed in figures 1-4 and abstract/table of contents figure. This dataset is associated with the following publication: Budisulistiorini, S., A. Nenes, A. Carlton, J. Surratt, V.F. McNeill, and H. Pye. Simulating Aqueous-Phase Isoprene-Epoxydiol (IEPOX) Secondary Organic Aerosol Production During the 2013 Southern Oxidant and Aerosol Study (SOAS). ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 51(9): 5026-5034, (2017).