U.S. Department of EnergyOffice of Scientific and Technical Information
Semivolatile POA and parameterized total combustion SOA in CMAQv5.2: impacts on source strength and partitioning
Abstract
Mounting evidence from field and laboratory observations coupled with atmospheric model analyses shows that primary combustion emissions of organic compounds dynamically partition between the vapor and particulate phases, especially as near-source emissions dilute and cool to ambient conditions. The most recent version of the Community Multiscale Air Quality model version 5.2 (CMAQv5.2) accounts for the semivolatile partitioning and gas-phase aging of these primary organic aerosol (POA) compounds consistent with experimentally derived parameterizations. We also include a new surrogate species, potential secondary organic aerosol from combustion emissions (pcSOA), which provides a representation of the secondary organic aerosol (SOA) from anthropogenic combustion sources that could be missing from current chemical transport model predictions. The reasons for this missing mass likely include the following: (1) unspeciated semivolatile and intermediate volatility organic compound (SVOC and IVOC, respectively) emissions missing from current inventories, (2) multigenerational aging of organic vapor products from known SOA precursors (e.g., toluene, alkanes), (3) underestimation of SOA yields due to vapor wall losses in smog chamber experiments, and (4) reversible organic compounds–water interactions and/or aqueous-phase processing of known organic vapor emissions. CMAQ predicts the spatially averaged contribution of pcSOA to OA surface concentrations in the continental United States to be 38.6 and 23.6 % inmore »
- Publication Date:
- Research Org.:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Biological and Environmental Research (BER)
- OSTI Identifier:
- 1459761
- Alternate Identifier(s):
- OSTI ID: 1406733
- Report Number(s):
- PNNL-SA-124491
Journal ID: ISSN 1680-7324
- Grant/Contract Number:
- AC06-76RLO 1830; FG02-11ER65293; AC05-76RL01830
- Resource Type:
- Journal Article: Published Article
- Journal Name:
- Atmospheric Chemistry and Physics (Online)
- Additional Journal Information:
- Journal Name: Atmospheric Chemistry and Physics (Online) Journal Volume: 17 Journal Issue: 18; Journal ID: ISSN 1680-7324
- Publisher:
- Copernicus Publications, EGU
- Country of Publication:
- Germany
- Language:
- English
- Subject:
- 54 ENVIRONMENTAL SCIENCES
Citation Formats
Murphy, Benjamin N., Woody, Matthew C., Jimenez, Jose L., Carlton, Ann Marie G., Hayes, Patrick L., Liu, Shang, Ng, Nga L., Russell, Lynn M., Setyan, Ari, Xu, Lu, Young, Jeff, Zaveri, Rahul A., Zhang, Qi, and Pye, Havala O. T. Semivolatile POA and parameterized total combustion SOA in CMAQv5.2: impacts on source strength and partitioning. Germany: N. p., 2017.
Web. doi:10.5194/acp-17-11107-2017.
Murphy, Benjamin N., Woody, Matthew C., Jimenez, Jose L., Carlton, Ann Marie G., Hayes, Patrick L., Liu, Shang, Ng, Nga L., Russell, Lynn M., Setyan, Ari, Xu, Lu, Young, Jeff, Zaveri, Rahul A., Zhang, Qi, & Pye, Havala O. T. Semivolatile POA and parameterized total combustion SOA in CMAQv5.2: impacts on source strength and partitioning. Germany. https://doi.org/10.5194/acp-17-11107-2017
Murphy, Benjamin N., Woody, Matthew C., Jimenez, Jose L., Carlton, Ann Marie G., Hayes, Patrick L., Liu, Shang, Ng, Nga L., Russell, Lynn M., Setyan, Ari, Xu, Lu, Young, Jeff, Zaveri, Rahul A., Zhang, Qi, and Pye, Havala O. T. 2017.
"Semivolatile POA and parameterized total combustion SOA in CMAQv5.2: impacts on source strength and partitioning". Germany. https://doi.org/10.5194/acp-17-11107-2017.
@article{osti_1459761,
title = {Semivolatile POA and parameterized total combustion SOA in CMAQv5.2: impacts on source strength and partitioning},
author = {Murphy, Benjamin N. and Woody, Matthew C. and Jimenez, Jose L. and Carlton, Ann Marie G. and Hayes, Patrick L. and Liu, Shang and Ng, Nga L. and Russell, Lynn M. and Setyan, Ari and Xu, Lu and Young, Jeff and Zaveri, Rahul A. and Zhang, Qi and Pye, Havala O. T.},
abstractNote = {Mounting evidence from field and laboratory observations coupled with atmospheric model analyses shows that primary combustion emissions of organic compounds dynamically partition between the vapor and particulate phases, especially as near-source emissions dilute and cool to ambient conditions. The most recent version of the Community Multiscale Air Quality model version 5.2 (CMAQv5.2) accounts for the semivolatile partitioning and gas-phase aging of these primary organic aerosol (POA) compounds consistent with experimentally derived parameterizations. We also include a new surrogate species, potential secondary organic aerosol from combustion emissions (pcSOA), which provides a representation of the secondary organic aerosol (SOA) from anthropogenic combustion sources that could be missing from current chemical transport model predictions. The reasons for this missing mass likely include the following: (1) unspeciated semivolatile and intermediate volatility organic compound (SVOC and IVOC, respectively) emissions missing from current inventories, (2) multigenerational aging of organic vapor products from known SOA precursors (e.g., toluene, alkanes), (3) underestimation of SOA yields due to vapor wall losses in smog chamber experiments, and (4) reversible organic compounds–water interactions and/or aqueous-phase processing of known organic vapor emissions. CMAQ predicts the spatially averaged contribution of pcSOA to OA surface concentrations in the continental United States to be 38.6 and 23.6 % in the 2011 winter and summer, respectively. Whereas many past modeling studies focused on a particular measurement campaign, season, location, or model configuration, we endeavor to evaluate the model and important uncertain parameters with a comprehensive set of United States-based model runs using multiple horizontal scales (4 and 12 km), gas-phase chemical mechanisms, and seasons and years. The model with representation of semivolatile POA improves predictions of hourly OA observations over the traditional nonvolatile model at sites during field campaigns in southern California (CalNex, May–June 2010), northern California (CARES, June 2010), the southeast US (SOAS, June 2013; SEARCH, January and July, 2011). Model improvements manifest better correlations (e.g., the correlation coefficient at Pasadena at night increases from 0.38 to 0.62) and reductions in underprediction during the photochemically active afternoon period (e.g., bias at Pasadena from -5.62 to -2.42 µg m-3). Daily averaged predictions of observations at routine-monitoring networks from simulations over the continental US (CONUS) in 2011 show modest improvement during winter, with mean biases reducing from 1.14 to 0.73 µg m-3, but less change in the summer when the decreases from POA evaporation were similar to the magnitude of added SOA mass. Because the model-performance improvement realized by including the relatively simple pcSOA approach is similar to that of more-complicated parameterizations of OA formation and aging, we recommend caution when applying these more-complicated approaches as they currently rely on numerous uncertain parameters. The pcSOA parameters optimized for performance at the southern and northern California sites lead to higher OA formation than is observed in the CONUS evaluation. This may be due to any of the following: variations in real pcSOA in different regions or time periods, too-high concentrations of other OA sources in the model that are important over the larger domain, or other model issues such as loss processes. This discrepancy is likely regionally and temporally dependent and driven by interferences from factors like varying emissions and chemical regimes.},
doi = {10.5194/acp-17-11107-2017},
url = {https://www.osti.gov/biblio/1459761},
journal = {Atmospheric Chemistry and Physics (Online)},
issn = {1680-7324},
number = 18,
volume = 17,
place = {Germany},
year = {Wed Sep 20 00:00:00 EDT 2017},
month = {Wed Sep 20 00:00:00 EDT 2017}
}
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A global perspective on aerosol from low-volatility organic compounds
journal, January 2010
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The 2010 California Research at the Nexus of Air Quality and Climate Change (CalNex) field study: CalNex 2010 FIELD PROJECT OVERVIEW
journal, June 2013
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Modeling anthropogenically controlled secondary organic aerosols in a megacity: a simplified framework for global and climate models
journal, January 2011
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Vapor wall deposition in Teflon chambers
journal, January 2015
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- Atmospheric Chemistry and Physics, Vol. 15, Issue 8
Influence of vapor wall loss in laboratory chambers on yields of secondary organic aerosol
journal, April 2014
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Secondary organic aerosol formation from fossil fuel sources contribute majority of summertime organic mass at Bakersfield: SOA AT BAKERSFIELD
journal, December 2012
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Effects of anthropogenic emissions on aerosol formation from isoprene and monoterpenes in the southeastern United States
journal, December 2014
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Modeling regional aerosol and aerosol precursor variability over California and its sensitivity to emissions and long-range transport during the 2010 CalNex and CARES campaigns
journal, January 2014
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Sources, seasonality, and trends of southeast US aerosol: an integrated analysis of surface, aircraft, and satellite observations with the GEOS-Chem chemical transport model
journal, January 2015
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High formation of secondary organic aerosol from the photo-oxidation of toluene
journal, January 2009
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Examining the effects of anthropogenic emissions on isoprene-derived secondary organic aerosol formation during the 2013 Southern Oxidant and Aerosol Study (SOAS) at the Look Rock, Tennessee ground site
journal, January 2015
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Emissions of organic carbon and methane from petroleum and dairy operations in California's San Joaquin Valley
journal, January 2014
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Model Representation of Secondary Organic Aerosol in CMAQv4.7
journal, November 2010
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On the gas-particle partitioning of soluble organic aerosol in two urban atmospheres with contrasting emissions: 2. Gas and particle phase formic acid: FORMIC ACID PARTITIONING IN LA AND ATLANTA
journal, October 2012
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O/C and OM/OC Ratios of Primary, Secondary, and Ambient Organic Aerosols with High-Resolution Time-of-Flight Aerosol Mass Spectrometry
journal, June 2008
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Water uptake by organic aerosol and its influence on gas/particle partitioning of secondary organic aerosol in the United States
journal, March 2016
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Influence of seed aerosol surface area and oxidation rate on vapor wall
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journal, January 2016
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Secondary Organic Aerosol Formation from Intermediate-Volatility Organic Compounds: Cyclic, Linear, and Branched Alkanes
journal, August 2012
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Characterization of a real-time tracer for isoprene epoxydiols-derived secondary organic aerosol (IEPOX-SOA) from aerosol mass spectrometer measurements
journal, January 2015
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On the implications of aerosol liquid water and phase separation for organic aerosol mass
journal, January 2017
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Emission factor ratios, SOA mass yields, and the impact of vehicular emissions on SOA formation
journal, January 2014
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Effects of Dilution on Fine Particle Mass and Partitioning of Semivolatile Organics in Diesel Exhaust and Wood Smoke
journal, January 2006
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Evolution of Organic Aerosols in the Atmosphere
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Determination of Volatility Distributions of Primary Organic Aerosol Emissions from Internal Combustion Engines Using Thermal Desorption Gas Chromatography Mass Spectrometry
journal, October 2012
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Modelling of organic aerosols over Europe (2002–2007) using a volatility basis set (VBS) framework: application of different assumptions regarding the formation of secondary organic aerosol
journal, January 2012
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Global distribution of particle phase state in atmospheric secondary organic aerosols
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A database and tool for boundary conditions for regional air quality modeling: description and evaluation
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Simulating the Formation of Semivolatile Primary and Secondary Organic Aerosol in a Regional Chemical Transport Model
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Gas-particle partitioning of primary organic aerosol emissions: (1) Gasoline vehicle exhaust
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Understanding sources of organic aerosol during CalNex-2010 using the CMAQ-VBS
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Alkyl Nitrate Formation from the Reactions of C 8 –C 14 n -Alkanes with OH Radicals in the Presence of NO x : Measured Yields with Essential Corrections for Gas–Wall Partitioning
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Intermediate Volatility Organic Compound Emissions from On-Road Gasoline Vehicles and Small Off-Road Gasoline Engines
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Simulating secondary organic aerosol in a regional air quality model using the statistical oxidation model – Part 1: Assessing the influence of constrained multi-generational ageing
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Adsorptive uptake of water by semisolid secondary organic aerosols: Water uptake of SOA
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Functionalization and fragmentation during ambient organic aerosol aging: application of the 2-D volatility basis set to field studies
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Chemical transport model simulations of organic aerosol in southern California: model evaluation and gasoline and diesel source contributions
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Effects of aging on organic aerosol from open biomass burning smoke in aircraft and laboratory studies
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Effects of chemical aging on global secondary organic aerosol using the volatility basis set approach
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Overview of the 2010 Carbonaceous Aerosols and Radiative Effects Study (CARES)
journal, January 2012
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Simulating secondary organic aerosol formation using the volatility basis-set approach in a chemical transport model
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Evolution of brown carbon in wildfire plumes
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SOA formation from the photooxidation of α -pinene: systematic exploration of the simulation of chamber data
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A new chemistry option in WRF-Chem v. 3.4 for the simulation of direct and indirect aerosol effects using VBS: evaluation against IMPACT-EUCAARI data
journal, January 2015
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