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. The formation of secondary organic aerosols (SOAs) fromthe photooxidation of three monoalkylbenzenes (toluene, ethylbenzene, andn-propylbenzene) in the presence of inorganic seeds(SO42-–NH4+–H2O system) under varying NOxlevels has been simulated using the Unified Partitioning Aerosol PhaseReaction (UNIPAR) model. The evolution of the volatility–reactivitydistribution (mass-based stoichiometric coefficient, αi) ofoxygenated products, which were created by the near-explicit gas kineticmechanism, was integrated with the model using the parameters linked to theconcentrations of HO2 and RO2 radicals. This dynamic distributionwas used to estimate the model parameters related to the thermodynamicconstants of the products in multiple phases (e.g., the gas phase, organicphase, and inorganic phase) and the reaction rate constants in the aerosolphase. The SOA mass was predicted through the partitioning and aerosolchemistry processes of the oxygenated products in both the organic phase andaqueous solution containing electrolytes, with the assumption oforganic–inorganic phase separation. The prediction of the time series SOAmass (12 h), against the aerosol data obtained from an outdoorphotochemical smog chamber, was improved by the dynamic αi setcompared to the prediction using the fixed αi set. Overall, theeffect of an aqueous phase containing electrolytes on SOA yields was moreimportant than that of the NOx level under our simulated conditions orthe utilization of the age-driven αi set. Regardless of theNOx conditions, the SOA yields for the three aromatics weresignificantly higher in the presence of wet electrolytic seeds than thoseobtained with dry seeds or no seed. When increasing the NOx level, thefraction of organic matter (OM) produced by aqueous reactions to the totalOM increased due to the increased formation of relatively volatile organicnitrates and peroxyacyl-nitrate-like products. The predicted partitioningmass fraction increased as the alkyl chain length increased but the organicmass produced via aerosol-phase reactions decreased due to the increasedactivity coefficient of the organic compounds containing longer alkylchains. Overall, the lower mass-based SOA yield was seen in the longeralkyl-substituted benzene in both the presence and absence ofinorganic-seeded aerosols. However, the difference of mole-based SOA yields of threemonoalkylbenzenes becomes small because the highly reactive organic species(i.e., glyoxal) mainly originates from ring opening products without an alkylside chain. UNIPAR predicted the conversion of hydrophilic, acidic sulfurspecies to non-electrolytic dialkyl organosulfate (diOS) in the aerosol.Thus, the model predicted the impact of diOS on both hygroscopicity andacidity, which subsequently influenced aerosol growth via aqueous reactions.

atmospheric chemistry and physics

Simulation of SOA formation from the photooxidation of monoalkylbenzenes in the presence of aqueous aerosols containing electrolytes under various NO&amp;lt;sub&amp;gt;&amp;lt;i&amp;gt;x&amp;lt;/i&amp;gt;&amp;lt;/sub&amp;gt; levels