Observation-constrained kinetic modeling of isoprene SOA formation in the atmosphere

Shen, Chuanyang; Yang, Xiaoyan; Thornton, Joel; Shilling, John; Bi, Chenyang; Isaacman-VanWertz, Gabriel; Zhang, Haofei

doi:10.5194/acp-24-6153-2024

Title: Observation-constrained kinetic modeling of isoprene SOA formation in the atmosphere

Journal Article · 27 May 2024 · Atmospheric Chemistry and Physics (Online)

DOI: https://doi.org/10.5194/acp-24-6153-2024 · OSTI ID:2370342

Shen, Chuanyang ^[1]; Yang, Xiaoyan ^[1]; Thornton, Joel ^[2];

^[3]; Bi, Chenyang ^[4];

^[5];

^[1]

Univ. of California, Riverside, CA (United States)
Univ. of Washington, Seattle, WA (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Aerodyne Research, Inc., Billerica, MA (United States)
Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)

Isoprene has the largest global non-methane hydrocarbon emission, and the oxidation of isoprene plays a crucial role in the formation of secondary organic aerosol (SOA). Two primary processes are known to contribute to SOA formation from isoprene oxidation: (1) the reactive uptake of isoprene-derived epoxides on acidic or aqueous particle surfaces and (2) the absorptive gas–particle partitioning of low-volatility oxidation products. In this study, we developed a new multiphase condensed isoprene oxidation mechanism that includes these processes with key molecular intermediates and products. The new mechanism was applied to simulate isoprene gas-phase oxidation products and SOA formation from previously published chamber experiments under a variety of conditions and atmospheric observations during the Southern Oxidant and Aerosol Studies (SOAS) field campaign. Our results show that SOA formation from most of the chamber experiments is reasonably reproduced using our mechanism, except when the concentration ratios of initial nitric oxide to isoprene exceed ~ 2, the formed SOA is significantly underpredicted. The SOAS simulations also reasonably agree with the measurements regarding the diurnal pattern and concentrations of different product categories, while the total isoprene SOA remains underestimated. The molecular compositions of the modeled SOA indicate that multifunctional low-volatility products contribute to isoprene SOA more significantly than previously thought, with a median mass contribution of ~ 57 % to the total modeled isoprene SOA. However, this contribution is intricately intertwined with IEPOX-derived SOA (IEPOX: isoprene-derived epoxydiols), posing challenges for their differentiation using bulk aerosol composition analysis (e.g., the aerosol mass spectrometer with positive matrix factorization). Furthermore, the SOA from these pathways may vary greatly, mainly dependent on the volatility estimation and treatment of particle-phase processes (i.e., photolysis and hydrolysis). Our findings emphasize that the various pathways to produce these low-volatility species should be considered in models to more accurately predict isoprene SOA formation. The new condensed isoprene chemical mechanism can be further incorporated into regional-scale air quality models, such as the Community Multiscale Air Quality Modelling System (CMAQ), to assess isoprene SOA formation on a larger scale.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER); National Science Foundation (NSF)

Grant/Contract Number:: AC05-76RL01830; SC0023330; SC0022020

OSTI ID:: 2370342

Alternate ID(s):: OSTI ID: 2373179

Report Number(s):: PNNL-SA--193876

Journal Information:: Atmospheric Chemistry and Physics (Online), Journal Name: Atmospheric Chemistry and Physics (Online) Journal Issue: 10 Vol. 24; ISSN 1680-7324

Publisher:: Copernicus Publications, EGUCopyright Statement

Country of Publication:: United States

Language:: English

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Atmospheric oxalic acid and SOA production from glyoxal: Results of aqueous photooxidation experiments Carlton, Annmarie G.; Turpin, Barbara J.; Altieri, Katye E. Atmospheric Environment, Vol. 41, Issue 35 https://doi.org/10.1016/j.atmosenv.2007.05.035	journal	November 2007
Epoxide as a precursor to secondary organic aerosol formation from isoprene photooxidation in the presence of nitrogen oxides Lin, Y. -H.; Zhang, H.; Pye, H. O. T. Proceedings of the National Academy of Sciences, Vol. 110, Issue 17 https://doi.org/10.1073/pnas.1221150110	journal	April 2013
Effect of the Aerosol-Phase State on Secondary Organic Aerosol Formation from the Reactive Uptake of Isoprene-Derived Epoxydiols (IEPOX) Zhang, Yue; Chen, Yuzhi; Lambe, Andrew T. Environmental Science & Technology Letters, Vol. 5, Issue 3 https://doi.org/10.1021/acs.estlett.8b00044	journal	February 2018
Organic Hydroxy Acids as Highly Oxygenated Molecular (HOM) Tracers for Aged Isoprene Aerosol Jaoui, Mohammed; Szmigielski, Rafal; Nestorowicz, Klara Environmental Science & Technology, Vol. 53, Issue 24 https://doi.org/10.1021/acs.est.9b05075	journal	November 2019
Chamber studies of secondary organic aerosol growth by reactive uptake of simple carbonyl compounds Kroll, Jesse H.; Ng, Nga L.; Murphy, Shane M. Journal of Geophysical Research, Vol. 110, Issue D23 https://doi.org/10.1029/2005JD006004	journal	January 2005
Kinetics and Products of the Reaction of the First-Generation Isoprene Hydroxy Hydroperoxide (ISOPOOH) with OH St. Clair, Jason M.; Rivera-Rios, Jean C.; Crounse, John D. The Journal of Physical Chemistry A, Vol. 120, Issue 9 https://doi.org/10.1021/acs.jpca.5b06532	journal	September 2015
Effects of anthropogenic emissions on aerosol formation from isoprene and monoterpenes in the southeastern United States Xu, Lu; Guo, Hongyu; Boyd, Christopher M. Proceedings of the National Academy of Sciences, Vol. 112, Issue 1 https://doi.org/10.1073/pnas.1417609112	journal	December 2014
Development of the SAPRC-07 chemical mechanism Carter, William P. L. Atmospheric Environment, Vol. 44, Issue 40 https://doi.org/10.1016/j.atmosenv.2010.01.026	journal	December 2010
Observation of 2-methyltetrols and related photo-oxidation products of isoprene in boreal forest aerosols from Hyytiälä, Finland Kourtchev, I.; Ruuskanen, T.; Maenhaut, W. Atmospheric Chemistry and Physics, Vol. 5, Issue 10 https://doi.org/10.5194/acp-5-2761-2005	journal	January 2005
Formation of Low Volatility Organic Compounds and Secondary Organic Aerosol from Isoprene Hydroxyhydroperoxide Low-NO Oxidation Krechmer, Jordan E.; Coggon, Matthew M.; Massoli, Paola Environmental Science & Technology, Vol. 49, Issue 17 https://doi.org/10.1021/acs.est.5b02031	journal	July 2015
Kinetics and Products of the Acid-Catalyzed Ring-Opening of Atmospherically Relevant Butyl Epoxy Alcohols Eddingsaas, Nathan C.; VanderVelde, David G.; Wennberg, Paul O. The Journal of Physical Chemistry A, Vol. 114, Issue 31 https://doi.org/10.1021/jp103907c	journal	August 2010
Atmospheric oxidation mechanism and kinetics of isoprene initiated by chlorine radicals: A computational study Guo, Xirui; Ma, Fangfang; Liu, Cong Science of The Total Environment, Vol. 712 https://doi.org/10.1016/j.scitotenv.2019.136330	journal	April 2020
Laboratory observation of oligomers in the aerosol from isoprene/NO _x photooxidation Dommen, J.; Metzger, A.; Duplissy, J. Geophysical Research Letters, Vol. 33, Issue 13 https://doi.org/10.1029/2006GL026523	journal	January 2006
Estimates of global terrestrial isoprene emissions using MEGAN (Model of Emissions of Gases and Aerosols from Nature) Guenther, A.; Karl, T.; Harley, P. Atmospheric Chemistry and Physics, Vol. 6, Issue 11 https://doi.org/10.5194/acp-6-3181-2006	journal	January 2006
Gas-Phase Reactions of Isoprene and Its Major Oxidation Products Wennberg, Paul O.; Bates, Kelvin H.; Crounse, John D. Chemical Reviews, Vol. 118, Issue 7 https://doi.org/10.1021/acs.chemrev.7b00439	journal	February 2018
ISORROPIA II: a computationally efficient thermodynamic equilibrium model for K⁺–Ca²⁺–Mg²⁺–NH₄⁺–Na⁺–SO₄²⁻–NO₃⁻–Cl⁻–H₂O aerosols Fountoukis, C.; Nenes, A. Atmospheric Chemistry and Physics, Vol. 7, Issue 17 https://doi.org/10.5194/acp-7-4639-2007	journal	January 2007
Time Scales for Gas-Particle Partitioning Equilibration of Secondary Organic Aerosol Formed from Alpha-Pinene Ozonolysis Saleh, Rawad; Donahue, Neil M.; Robinson, Allen L. Environmental Science & Technology, Vol. 47, Issue 11 https://doi.org/10.1021/es400078d	journal	May 2013
A Near-Explicit Mechanistic Evaluation of Isoprene Photochemical Secondary Organic Aerosol Formation and Evolution: Simulations of Multiple Chamber Experiments with and without Added NO _x Thornton, Joel A.; Shilling, John E.; Shrivastava, Manish ACS Earth and Space Chemistry, Vol. 4, Issue 7 https://doi.org/10.1021/acsearthspacechem.0c00118	journal	June 2020
Nonequilibrium Behavior in Isoprene Secondary Organic Aerosol Chen, Yuzhi; Zaveri, Rahul A.; Vandergrift, Gregory W. Environmental Science & Technology, Vol. 57, Issue 38 https://doi.org/10.1021/acs.est.3c03532	journal	September 2023
Modelling of secondary organic aerosol formation from isoprene photooxidation chamber studies using different approaches Zhang, Haofei; Parikh, Harshal M.; Bapat, Jyoti Environmental Chemistry, Vol. 10, Issue 3 https://doi.org/10.1071/EN13029	journal	January 2013
A photochemical kinetics mechanism for urban and regional scale computer modeling Gery, Michael W.; Whitten, Gary Z.; Killus, James P. Journal of Geophysical Research, Vol. 94, Issue D10 https://doi.org/10.1029/JD094iD10p12925	journal	January 1989
Uptake of Epoxydiol Isomers Accounts for Half of the Particle-Phase Material Produced from Isoprene Photooxidation via the HO ₂ Pathway Liu, Yingjun; Kuwata, Mikinori; Strick, Benjamin F. Environmental Science & Technology, Vol. 49, Issue 1 https://doi.org/10.1021/es5034298	journal	December 2014
Estimated timescales for wet deposition of organic compounds as a function of Henry's law constants Bi, Chenyang; Isaacman-VanWertz, Gabriel Environmental Science: Atmospheres, Vol. 2, Issue 6 https://doi.org/10.1039/D2EA00091A	journal	January 2022
Coupled Partitioning, Dilution, and Chemical Aging of Semivolatile Organics Donahue, N. M.; Robinson, A. L.; Stanier, C. O. Environmental Science & Technology, Vol. 40, Issue 8 https://doi.org/10.1021/es052297c	journal	April 2006

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