Turbulence effects on chemical reactions in smog chamber flows

Turbulent mixing effects on the reaction rate of a non-premixed flow are presented for a moderately slow second-order irreversible chemical reaction. The turbulent mixing process leads to inhomogeneities in the concentration of the reactants. Chemical reactions are normally highly non-linear and large errors can result from using average concentrations in the computation of mean reaction rates. A brief review of the literature on this problem and its application areas is made with particular emphasis placed on near isothermal flows where the fluctuation in the reaction rate constant can be neglected. The reaction between mixing air jets containing dilute nitric oxide, NO, and ozone, O₃, is studied in a large Turbulent Smog Chamber (TSC) under conditions of high Reynolds number, three-dimensional flow. The measured reactant concentrations, obtained with good time and space resolution, are used to investigate the effects of the reactant species concentration fluctuations on the mean reactant species concentration field through their contribution to the mean reaction rate. Two flow geometries have been studied: two opposed jets issuing into a large chamber and a plume-like source issuing into a turbulent background flow. A three-dimensional finite-difference computation has been carried out for the flow in the chamber using the k-ε-g model of turbulence and mixing. The reacting species concentration field is calculated by considering the transport of a ‘perturbation variable’ equal to the mean of the difference between the species concentration and its corresponding fast chemistry value. A closure for the mean chemical reaction rate based on this quantity is presented and its experimental validation discussed.     

Coupling quasi-spectral microphysics with multiphase chemistry: a case study of a polluted air mass at the top of the Puy de Dôme mountain (France)

An explicit multiphase chemistry model (Atm. Environ. 34 (29/30) (2000) 5015) has been coupled with quasi-spectral microphysics, based upon Berry and Reinhardt's parameterizations (1974a, b). This coupled model has been initialized with polluted conditions as observed at the Puy de Dôme mountain in the center of France and for a maritime cloud.The presence of clouds results in two effects on multiphase chemistry: a direct effect through mass transfer, solubility and reactivity, and an indirect effect through microphysical transfer from cloud water into rainwater and redistribution of reactive soluble species among interstitial air, cloud droplets and raindrops.Results demonstrate that microphysical processes are necessary to sketch out the complex, nonlinear multiphase chemistry in a real cloud. In addition to the direct exchange through mass transfer, incorporation of reactive oxidants such as HO_x in droplets can arise and consequently make those species no longer available for reacting in the gas-phase. Moreover, microphysical coalescence conversions favor NO_x destruction and enhance the chemical nitric acid production. Coalescence of cloud drops to form rain transfers dissolved species into drops that are undersaturated compared to Henry's law equilibrium. The rain becomes a reservoir for these species, allowing aqueous chemistry to produce more nitric acid than would be possible without the presence of rain.Finally, for the different cloud types, the fate of those intermediate and reactive species is investigated, looking at their budget in clear sky situation versus cloudy and/or rainy situations.     

A new detailed chemical model for indoor air pollution

A detailed chemical box model has been constructed based on a comprehensive chemical mechanism (the Master Chemical Mechanism) to investigate indoor air chemistry in a typical urban residence in the UK. Unlike previous modelling studies of indoor air chemistry, the mechanism adopted contains no simplifications such as lumping or the use of surrogate species, allowing more insight into indoor air chemistry than previously possible. The chemical mechanism, which has been modified to include the degradation reactions of key indoor air pollutants, contains around 15,400 reactions and 4700 species. The results show a predicted indoor OH radical concentration up to 4.0×10⁵ molecule cm⁻³, only a factor of 10–20 less than typically observed outdoors and sufficient for significant chemical cycling to take place. Concentrations of PAN-type species and organic nitrates are found to be important indoors, reaching concentrations of a few ppb. Sensitivity tests highlight that the most crucial parameters for modelling the concentration of OH are the light-intensity levels and the air exchange rate. Outdoor concentrations of O₃ and NO_X are also important in determining radical concentrations indoors. The reactions of ozone with alkenes and monoterpenes play a major role in producing new radicals, unlike outdoors where photolysis reactions are pivotal radical initiators. In terms of radical propagation, the reaction of HO₂ with NO has the most profound influence on OH concentrations indoors. Cycling between OH and RO₂ is dominated by reaction with the monoterpene species, whilst alcohols play a major role in converting OH to HO₂. Surprisingly, the absolute reaction rates are similar to those observed outdoors in a suburban environment in the UK during the summer. The results from this study highlight the importance of tailoring a model for its particular location and the need for future indoor air measurements of radical species, nitrated species such as PANs and organic nitrates, photolysis rates of key species over the range of wavelengths observed indoors and concurrent measurements of outdoor air pollutant concentrations.     

Chemical segregation by heterogeneous emissions

Ozone pollution in the boundary layer results from photoactivated chemistry of primary pollutants released at the ground. As emissions are highly inhomogeneous in space and time and some chemical time-scales are of the order or larger than dynamical time-scales, it is admitted that turbulent transport and mixing is a key factor in ozone production. We study the interaction between chemistry and convective boundary layer turbulent with a large eddy simulation model coupled to CHIMERE, a detailed chemical model, over a $10\times 10\mathrm{km}$ domain. Our results show that when emissions are concentrated over a limited area, strong values of segregation between chemical species are obtained over the first two active hours during the morning, leading to significant impact in terms of pollutants concentration. After 3 h, for each heterogeneous emission case considered, segregation drops to a few percents for most compounds pairs, due to the strong convective mixing of the boundary layer.     

A model for NOx–O3–terpene chemistry in chamber measurements of plant gas exchange

Cuvette measurements are a tool to analyse CO₂ exchange, transipiration and deposition/emission of different trace gases by plants. To verify these experimental methods and to use them efficiently we have developed a numerical model with atmospheric chemical reactions. The model includes reactions between 54 different chemical species in the gas phase. Using the model we are able to determine optimal size/flow rate ratios and cuvette cycles (closure times) from an experimental point of view. Using the cuvette model with atmospheric chemistry more accurate estimates for emissions/deposition rates of different species can be found. Some chemical reactions are significant, e.g. for NO and terpenes, as regards the analysis and interpretation of measured concentrations. With slower flow rates through a cuvette the significance of reactions is more pronounced. However, there are some species like ozone, where stomatal deposition is a dominant phenomenon and chemistry plays a minor role.     

A new mixed segment-puff approach for dispersion modeling

This paper presents a new mixed methodology for realistic and cost-effective simulation of shortterm air quality dispersion phenomena using the Gaussian formula. The method can be applied to shortrange, intermediate and, especially, long-range transport simulations. Pollutant dynamics are described by the temporal evolution of plume elements, treated as segments or puffs according to their size. While the segments provide a numerically fast simulation during transport conditions, the puffs allow a proper simulation of calm or low-wind situations.The methodology is incorporated into a computer package (AVACTA II, Release 3) that gives the user large flexibility in defining the computational domain, the three-dimensional meteorological and emission input, the receptor locations, and in selecting plume rise and sigma formulas. AVACTA II provides both pollutant concentration fields and dry/wet deposition patterns. The model uses linear chemistry and is applicable to any two-species reaction chain (e.g., SO₂ and SO²⁻₄) where this approximation is reasonable and an appropriate reaction rate is available.     

Internal acid buffering in San Joaquin Valley fog drops and its influence on aerosol processing

Although several chemical pathways exist for S(IV) oxidation in fogs and clouds, many are self-limiting: as sulfuric acid is produced and the drop pH declines, the rates of these pathways also decline. Some of the acid that is produced can be buffered by uptake of gaseous ammonia. Additional internal buffering can result from protonation of weak and strong bases present in solution. Acid titrations of high pH fog samples (median pH=6.49) collected in California's San Joaquin Valley reveal the presence of considerable internal acid buffering. In samples collected at a rural location, the observed internal buffering could be nearly accounted for based on concentrations of ammonia and bicarbonate present in solution. In samples collected in the cities of Fresno and Bakersfield, however, significant additional, unexplained buffering was present over a pH range extending from approximately four to seven. The additional buffering was found to be associated with dissolved compounds in the fogwater. It could not be accounted for by measured concentrations of low molecular weight (C₁–C₃) carboxylic acids, S(IV), phosphate, or nitrophenols. The amount of unexplained buffering in individual fog samples was found to correlate strongly with the sum of sample acetate and formate concentrations, suggesting that unmeasured organic species may be important contributors. Simulation of a Bakersfield fog episode with and without the additional, unexplained buffering revealed a significant impact on the fog chemistry. When the additional buffering was included, the simulated fog pH remained 0.3–0.7 pH units higher and the amount of sulfate present after the fog evaporated was increased by 50%. Including the additional buffering in the model simulation did not affect fogwater nitrate concentrations and was found to slightly decrease ammonium concentrations. The magnitude of the buffering effect on aqueous sulfate production is sensitive to the amount of ozone present to oxidize S(IV) in these high pH fogs.     

Climatic forcing of nitrogen oxides through changes in tropospheric ozone and methane; global 3D model studies

A three-dimensional global chemical tracer model and a radiation transfer model have been used to study the role of NO_x emissions for radiative forcing of climate. Through production of tropospheric O₃, NO_x emissions lead to positive radiative forcing and warming. But by affecting the concentration of OH radicals, NO_x also reduces the levels of CH₄, thereby giving negative forcing and cooling. The lifetime of NO_x varies from hours to days, giving large spatial variations in the levels of NO_x. We have selected geographical regions representing different chemical and physical conditions, and chemical and radiative effects of reducing NO_x emissions by 20% in each region are studied. Due to nonlinearities in the O₃ chemistry as well as differences in convective activity, there are large geographical differences in the effect of NO_x on O₃ as well as variations in the annual profile of the changes. The effect of NO_x emissions on methane is also found to depend on the localisation of the emissions. The calculated ozone and methane forcing are of similar magnitude but of opposite sign. The methane effect acts on a global scale with a delay of approximately a decade, while the ozone effect is of regional character and occurs during weeks.     

Redistribution of free tropospheric chemical species over West Africa: radicals (OH and HO₂), peroxide (H₂O₂) and acids (HNO₃ and H₂SO₄)

The purpose of this paper is to study the redistribution of chemical species (OH, HO₂, H₂O₂, HNO₃ and H₂SO₄) over West Africa, where the cloud cover is ubiquitously present, and where deep convection often develops. In this area, because of these cloud systems, chemical species are redistributed by the ascending and descending flow, or leached if they are soluble. So, we carry out a mesoscale study using the Regional Atmospheric Modelling System (RAMS) coupled to a code of gas and aqueous chemistry (RAMS_Chemistry). It takes into account all processes under mesh. We examine several cases following the period (November and July), with inputs emissions (anthropogenic, biogenic and biomass burning). The radicals OH and HO₂ are an indicator of possibilities for chemical activity. They characterize the oxidizing power of the atmosphere and are very strong oxidants. The acids HNO₃ and H₂SO₄ are interesting in their transformation into nitrates and sulfates in precipitation. In November, when photochemistry is active during an event of biomass burning, concentrations of chemical species are higher than those of November in the absence of biomass burning. The concentrations of nitric acid double and sulfuric acid increases 70 times. In addition, the concentrations are even lower in July if there is a deep convection. Compared to measures of the African Monsoon Multidisciplinary Analysis (AMMA), the results and observations of radicals OH and HO₂ are the same order of magnitude. Emissions from biomass burning increase the concentrations of acid and peroxide, and a deep convection cloud allows the solubility and the washing out of species, reducing their concentration. Rainfalls play a major role in solubility and washing out acids, peroxides and radicals in this region.     

The relation between ozone,NOx and hydrocarbons in urban and polluted rural environments

Research over the past ten years has created a more detailed and coherent view of the relation between O₃ and its major anthropogenic precursors, volatile organic compounds (VOC) and oxides of nitrogen (NO_x). This article presents a review of insights derived from photochemical models and field measurements. The ozone–precursor relationship can be understood in terms of a fundamental split into a NO_x-senstive and VOC-sensitive (or NO_x-saturated) chemical regimes. These regimes are associated with the chemistry of odd hydrogen radicals and appear in different forms in studies of urbanized regions, power plant plumes and the remote troposphere. Factors that affect the split into NO_x-sensitive and VOC-sensitive chemistry include: VOC/NO_x ratios, VOC reactivity, biogenic hydrocarbons, photochemical aging, and rates of meteorological dispersion. Analyses of ozone–NO_x–VOC sensitivity from 3D photochemical models show a consistent pattern, but predictions for the impact of reduced NO_x and VOC in indivdual locations are often very uncertain. This uncertainty can be identified by comparing predictions from different model scenarios that reflect uncertainties in meteorology, anthropogenic and biogenic emissions. Several observation-based approaches have been proposed that seek to evaluate ozone–NO_x–VOC sensitivity directly from ambient measurements (including ambient VOC, reactive nitrogen, and peroxides). Observation-based approaches have also been used to evaluate emission rates, ozone production efficiency, and removal rates of chemically active species. Use of these methods in combination with models can significantly reduce the uncertainty associated with model predictions.     

Nighttime variations in HO2 radical mixing ratios at Rishiri Island observed with elevated monoterpene mixing ratios

HO₂ radical concentrations were measured by a laser-induced fluorescence instrument for three nighttime periods during the intensive field campaign at Rishiri Island, Japan, in June 2000. The HO₂ mixing ratio had temporal variations around its average of 4.2±1.2 (1σ) pptv and showed a positive correlation with the summed mixing ratio of four monoterpene species, α-pinene, β-pinene, camphene, and limonene, that sometimes reached 1 ppbv. Our model calculations suggested that ozonolysis reactions of monoterpenes were the main source of nighttime radicals and they explained 58% of measured HO₂ concentration levels. The model roughly reproduced the dependence of the HO₂ mixing ratio on the square root of the radical production rate due to the ozonolysis reactions of the monoterpenes. However, the absolute HO₂ mixing ratio was significantly underpredicted by the model. We discuss possible reasons in terms of misunderstood RO₂ chemistry, RO₂ interference with HO₂ observations, unknown radical production process associated by high NO₂ mixing ratio, and the contribution of unmeasured olefinic species to radical production via their reactions with ozone.     

A fast and efficient modified sectional method for simulating multicomponent collisional kinetics

A fast and efficient method for simulating the evolution of internally mixed multicomponent particle size distributions for aerosol coagulation and droplet coalescence is developed. The technique is based upon a bin-wise sectionalization of the particle mass domain and by imposing the condition of mass conservation for each component. The distribution of each species as a function of the total particle mass is represented in each mass bin as a two-parameter exponential function. Particles of a given mass are assumed to be internally homogeneously mixed. The method is shown to be numerically stable for a wide range of time steps. The numerical solution is compared with both analytical results and results from other well-accepted numerical schemes. This comparison reveals that the proposed technique offers the advantage of being fast and accurate, even for coarse spectral resolution. The method is computationally attractive and easily allows the treatment of ten or more different chemical species in a collisionally evolving particle size distribution. The applicability of the method is demonstrated with several examples: Coalescence growth of multicomponent cloud droplet spectra, coagulation of measured multi-species aerosol particle size distributions, and the simulation of the accumulation mode due to a source of small aerosol particles. The technique is ideally suited for modelling the interaction of microphysics and chemistry in a size-bin resolving aerosol or cloud model.     

OH and HO2 radical chemistry in a forested region of north-western Greece

This paper explores several aspects of the chemistry of a forested region in north-western Greece, from data collected during the AEROBIC97 campaign. An observationally constrained box model has been constructed to enable comparisons between modelled concentrations of OH and HO₂ and those determined by the fluorescence assay by gas expansion (FAGE) technique. These results represent the first comparison of measured and modelled OH concentrations in such an environment. The modelled OH concentrations are, on average,∼50% of those measured (range of 16–61%) over 4 days of model and measurement comparison. Possible reasons for the model-measurement discrepancy are discussed. A rate of production analysis illustrates the dominance of isoprene and the monoterpenes on OH loss, as well as the significance of the ozonolysis of biogenic species as an OH source. The measured and modelled [HO₂]/[OH] ratio averaged between 11:00 and 15:00 h is much higher than has been found previously for similar NO_x concentrations,∼75 and 340, respectively, cf. 10–20. The high ratio reflects the rapid recycling through the OH–HO₂ oxidation chain, involving biogenic species. The high biogenic concentrations result in a midday OH lifetime of∼0.15 s. Finally, for the conditions encountered during the campaign, there is high net photochemical ozone production, peaking at∼20 ppbv h⁻¹ around 09:00 h.     

Role of ammonia chemistry and coarse mode aerosols in global climatological inorganic aerosol distributions

We use an inorganic aerosol thermodynamic equilibrium model in a three-dimensional chemical transport model to understand the roles of ammonia chemistry and natural aerosols on the global distribution of aerosols. The thermodynamic equilibrium model partitions gas-phase precursors among modeled aerosol species self-consistently with ambient relative humidity and natural and anthropogenic aerosol emissions during the 1990s.Model simulations show that accounting for aerosol inorganic thermodynamic equilibrium, ammonia chemistry and dust and sea-salt aerosols improve agreement with observed SO₄, NO₃, and NH₄ aerosols especially at North American sites. This study shows that the presence of sea salt, dust aerosol and ammonia chemistry significantly increases sulfate over polluted continental regions. In all regions and seasons, representation of ammonia chemistry is required to obtain reasonable agreement between modeled and observed sulfate and nitrate concentrations. Observed and modeled correlations of sulfate and nitrate with ammonium confirm that the sulfate and nitrate are strongly coupled with ammonium. SO₄ concentrations over East China peak in winter, while North American SO₄ peaks in summer. Seasonal variations of NO₃ and SO₄ are the same in East China. In North America, the seasonal variation is much stronger for NO₃ than SO₄ and peaks in winter.Natural sea salt and dust aerosol significantly alter the regional distributions of other aerosols in three main ways. First, they increase sulfate formation by 10–70% in polluted areas. Second, they increase modeled nitrate over oceans and reduce nitrate over Northern hemisphere continents. Third, they reduce ammonium formation over oceans and increase ammonium over Northern Hemisphere continents. Comparisons of SO₄, NO₃ and NH₄ deposition between pre-industrial, present, and year 2100 scenarios show that the present NO₃ and NH₄ deposition are twice pre-industrial deposition and present SO₄ deposition is almost five times pre-industrial deposition.     

Impact of two chemistry mechanisms fully coupled with mesoscale model on the atmospheric pollutants distribution

Air quality models (AQM) consist of many modules (meteorology, emission, chemistry, deposition), and in some conditions such as: vicinity of clouds or aerosols plumes, complex local circulations (mountains, sea breezes), fully coupled models (online method) are necessary. In order to study the impact of lumped chemical mechanisms in AQM simulations, we examine the ability of both different chemical mechanisms: (i) simplified: Condensed Version of the MOdèle de Chimie Atmosphérique 2.2 (CV-MOCA2.2), and (ii) reference: Regional Atmospheric Chemistry Model (RACM), which are coupled online with the Regional Atmospheric Modeling Systems (RAMS) model, on the distribution of pollutants. During the ESCOMPTE experiment (Expérience sur Site pour COntraindre les Modèles de Pollution et de Transport d’Emissions) conducted over Southern France (including urban and industrial zones), Intensive observation periods (IOP) characterized by various meteorological and mixed chemical conditions are simulated. For both configurations of modeling, numerical results are compared with surface measurements (75 stations) for primary (NO_x) and secondary (O₃) species. We point out the impact of the two different chemical mechanisms on the production of species involved in the oxidizing capacity such as ozone and radicals within urban and industrial areas. We highlight that both chemical mechanisms produce very similar results for the main pollutants (NO_x and O₃) in three-dimensional (3D) distribution, despite large discrepancies in 0D modeling. For ozone concentration, we found sometimes small differences (5–10 ppb) between the mechanisms under study according to the cases (polluted or not). The relative difference between the two mechanisms over the whole domain is only −7% for ozone from CV-MOCA 2.2 versus RACM. When the order of magnitude is needed rather than an accurate estimate, a reduced mechanism is satisfactory. It has the advantage of running faster (four times less than CPU time on SGI 3800 with 30 processors). Simplified mechanisms are really important to study cases for which an online coupling is necessary between meso-scale and chemistry models (clouds or aerosols plumes impacts, highly variable meteorology).     

Computer modelling studies of the distribution of photochemical ozone production between different hydrocarbons

The formation of O₃ and other photochemically generated compounds has been modelled for the region downwind of London, during the slow easterly airflow and other conditions associated with a midsummer anticyclone. The model contains a comprehensive chemical mechanism, including the emissions of 37 hydrocarbons (HCs) and treats HC degradation explicitly in over 300 reactions. As a result it has been possible to disaggregate the production of O₃ amongst the various HCs present in the model, and the percentage of the O₃ production which can be attributed to each HC is therefore known. These results have been used, in conjunction with the emissions inventory, to attribute the O₃ production to the various sources of HCs. By further study the number of molecules of O₃ which are produced by each HC molecule have also been elucidated. The significance of the results both to control strategies for O₃ formation and to the representation of photochemical O₃ production in computational models is discussed.     

Probing the sensitivity of gaseous Br2 production from the oxidation of aqueous bromide-containing aerosols and atmospheric implications

This paper presents a global sensitivity and uncertainty analysis of the bromine chemistry included in the Model of Aqueous, Gaseous and Interfacial Chemistry (MAGIC) in dark and photolytic conditions. Uncertainty ranges are established for input parameters (e.g. chemical rate constants, Henry's law constants, etc.) and are used in conjunction with Latin hypercube sampling and multiple linear regression to conduct a sensitivity analysis that determines the correlation between each input parameter and model output. The contribution of each input parameter to the uncertainty in the model output is calculated by combining results of the sensitivity analysis with input parameters' uncertainty ranges. Model runs are compared using the predicted concentrations of molecular bromine since Br_2(g) has been shown in previous studies to be generated via an interface reaction between O_3(g) and Br_(surface)^? during dark conditions [Hunt et al., 2004]. Formation of molecular bromine from the reaction of ozone with deliquesced NaBr aerosol: evidence for interface chemistry. Journal of Physical Chemistry A 108, 11559–11572]. This study also examines the influence of an interface reaction between OH_(g) and Br_(surface)^? in the production of Br_2(g) under photolytic conditions where OH_(g) is present in significant concentrations. Results indicate that the interface reaction between O_3(g) and Br_(surface)^? is significant and is most responsible for the uncertainty in MAGICs ability to calculate precisely Br_2(g) under dark conditions. However, under photolytic conditions the majority of Br_2(g) is produced from a complex mechanism involving gas-phase chemistry, aqueous-phase chemistry, and mass transport.     

Adjoint inverse modeling of NOx emissions over eastern China using satellite observations of NO2 vertical column densities

A four-dimensional variational data assimilation system for optimization of NO_x emissions (RC4-NO_x) was developed. A parameterized NO_x chemistry scheme was introduced into the RC4-NO_x system, and key parameters such as chemical production and loss terms of NO_x were calculated in advance using the Community Multiscale Air Quality (CMAQ) modeling system. RC4-NO_x was applied to optimize NO_x emissions over eastern China (EC) in July 1996, 1999, and 2002 using Global Ozone Monitoring Experiment (GOME) satellite observations of NO₂ vertical column densities (VCDs) and a priori emissions from the Regional Emission Inventory in Asia (REAS). After assimilation, RC4-NO_x generally reproduced the spatial distribution, regional averaged values, and time evolution of GOME NO₂ VCDs. Over EC, a priori emissions were reduced by 20% in 1996 and by 8% in 1999, whereas a posteriori emissions were almost the same as a priori emissions in 2002. A priori emissions in the Beijing region were reduced by optimization over the whole simulation period. A posteriori emissions over the Yangtze Delta were larger than a priori emissions in 2002, although they were smaller in both 1996 and 1999. As in other areas, a priori emissions over the North China Plain were reduced in 1996; but those over the eastern part of the plain were increased in 1999, and the area of increased emissions moved slightly westward in 2002. In each region, the growth rates of a posteriori emissions during both 1996–1999 and 1999–2002 became generally larger than those of a priori emissions, and the trends of a posteriori emissions became similar to those of GOME NO₂ VCDs. Our inverse modeling analysis indicates that the rate of increase of NO_x emissions over EC from 1996 to 2002 was much larger for a posteriori emissions (49%) than for a priori emissions (19%).     

Modeling secondary organic aerosol formation from oxidation of α-pinene, β-pinene, and d-limonene

The biogenic species α-pinene, β-pinene, and d-limonene are among the most abundant monoterpenes emitted globally. They are also important precursors to secondary organic aerosol (SOA) formation in the atmosphere. This study involves the development of proposed oxidation mechanisms for these three species. Semi- and non-volatile oxidation products with the potential to lead to SOA formation are predicted explicitly. Simulation code that describes the gas-phase oxidation mechanisms including reactions that lead to ozone (O₃) formation is coupled to an equilibrium absorptive partitioning code. The coupled model is used to simulate both gas-phase chemistry and SOA formation associated with oxidation of these three species in chamber experiments involving single as well as multiple oxidants. For the partitioning model, required molecular properties of the oxidation products are taken from the literature or estimated based on structural characteristics. The predicted O₃ and SOA concentrations are typically within ±50% of measured values for most of the experiments except for the experiments with low initial hydrocarbon concentrations and the nitrate radical experiments with α-pinene. The developed model will be used to update a gas-phase chemical mechanism and a SOA formation module used in a three-dimensional air quality model.