Model–measurement comparison of functional group abundance in α -pinene and 1,3,5-trimethylbenzene secondary organic aerosol formation

摘要: Abstract. Secondary organic aerosol (SOA) formed by α-pinene and 1,3,5-trimethylbenzene photooxidation under different NOx regimes is simulated using the Master Chemical Mechanism v3.2 (MCM) coupled with an absorptive gas–particle partitioning module. Vapor pressures for individual compounds are estimated SIMPOL.1 group contribution model determining apportionment of reaction products to each phase. We apply chemoinformatic tools harvest functional group (FG) composition from simulations estimate their contributions overall oxygen carbon ratio. Furthermore, we compare FG abundances in SOA measurements FGs reported previous chamber studies Fourier transform infrared spectroscopy. These qualitatively capture dynamics both low-NOx conditions, especially first hours after start photooxidation. Higher discrepancies found several simulation; nature these indicates sources uncertainty or types reactions condensed gas phase missing current implementation. case concentration regimes, which reasoned through domination a few polyfunctional that disproportionately impact abundance aerosol This manuscript illustrates usefulness analysis complement existing methods model–measurement evaluation.