Regional-Scale Modeling Parameterizations for Secondary Organic Aerosol Formation from Isoprene Epoxydiols: Experimentally Based Evaluation and Optimization

Ng, Alexandra E.; Chen, Yuzhi; Green, Jaime; Farrell, Sara; Surratt, Jason D.; Ault, Andrew P.; Turpin, Barbara J.; Vizuete, William

doi:10.1021/acsestair.5c00258

Title: Regional-Scale Modeling Parameterizations for Secondary Organic Aerosol Formation from Isoprene Epoxydiols: Experimentally Based Evaluation and Optimization

Journal Article · Fri Oct 31 00:00:00 UTC 2025 · ACS ES&T Air

DOI: https://doi.org/10.1021/acsestair.5c00258 · OSTI ID:3029100

^[1];

^[2]; Green, Jaime ^[1]; Farrell, Sara ^[1];

^[1];

^[3];

^[1]; Vizuete, William ^[1]

University of North Carolina, Chapel Hill, NC (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
University of Michigan, Ann Arbor, MI (United States)

Isoprene is an abundant volatile organic compound emitted from broadleaf forests. Under low nitric oxide concentrations, isoprene is photochemically oxidized to form gas-phase isoprene epoxydiols (IEPOX). In the presence of acidified sulfate aerosols, IEPOX enhances the secondary organic aerosol (SOA) formation. Predictions of IEPOX-SOA in regional-scale models, e.g., the Community Multiscale Air Quality Model (CMAQ), are uncertain due to homogeneous aerosol assumptions, underpredictions of water uptake (hygroscopicity), and aerosol surface area. Here, we used experimental measurements of IEPOX-SOA tracers, 2-methyltetrols (2-MT) and 2-methyltetrol sulfates (2-MTS), formed at initial IEPOX-to-inorganic sulfate ratios ranging from 1–10.5, at ∼50% relative humidity to constrain key IEPOX-SOA parameters: phase separation, organic shell diffusivity (D_org), acidity, hygroscopic growth, mass accommodation, and kinetics. The base CMAQ parametrization overpredicted experimental IEPOX-SOA with an average normalized mean bias (NMB_average) of 1.63. CMAQ with phase separation underpredicted IEPOX-SOA (NMB_average = −0.71). Using the phase-separated model, CMAQ model performance was optimized (NMB_average = 0.077) with an increased D_org = 2 × 10^–16 m²s^–1 and increased rate constants (k_2-MT = 1 × 10^–3 M² s^–1, k_2-MTS = 8.83 × 10^–3 M² s^–1). The optimized model explicitly accounted for hygroscopic growth by utilizing experimentally derived growth rates, improving aerosol surface area predictions. Our model highlights the importance of the aerosol mixing state (homogeneous versus phase-separated), aerosol size dynamics, and hygroscopic growth in modeling heterogeneous reactive uptake of IEPOX.

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

Sponsoring Organization:: National Science Foundation (NSF); USDOE

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 3029100

Report Number(s):: PNNL-SA-211243

Journal Information:: ACS ES&T Air, Journal Name: ACS ES&T Air Journal Issue: 11 Vol. 2; ISSN 2837-1402

Publisher:: ACS PublicationsCopyright Statement

Country of Publication:: United States

Language:: English

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