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Evaluation of a detailed model of secondary organic aerosol formation from α-pinene against dark ozonolysis experiments

dc.contributor.authorCeulemans, K.
dc.contributor.authorCompernolle, S.
dc.contributor.authorPeeters, J.
dc.contributor.authorMüller, J.-F.
dc.date2010
dc.date.accessioned2016-03-31T12:16:17Z
dc.date.available2016-03-31T12:16:17Z
dc.identifier.urihttps://orfeo.belnet.be/handle/internal/3210
dc.descriptionBOREAM, a detailed model for the gas-phase oxidation of α-pinene and its subsequent formation of Secondary Organic Aerosol (SOA), is tested against a large set of SOA yield measurements obtained in dark ozonolysis experiments. For the majority of experiments, modelled SOA yields are found to agree with measured yields to within a factor 2. However, the comparisons point to a general underestimation of modelled SOA yields at high temperatures (above 30 °C), reaching an order of magnitude or more in the worst cases, whereas modelled SOA yields are often overestimated at lower temperature (by a factor of about 2). Comparisons of results obtained using four different vapour pressure prediction methods indicate a strong sensitivity to the choice of the method, although the overestimated temperature dependence of the yields is found in all cases. Accounting for non-ideality of the aerosol mixture (based on an adapted UNIFAC method) has significant effects, especially at low yields. Our simulations show that the formation of oligomers through the gas-phase reactions of Stabilised Criegee Intermediates (SCI) with other molecular organic products could increase the SOA yield significantly only at very low relative humidity (below 1%). Further tests show that the agreement between model and measurements is improved when the ozonolysis mechanism includes additional production of non-volatile compounds.
dc.languageeng
dc.titleEvaluation of a detailed model of secondary organic aerosol formation from α-pinene against dark ozonolysis experiments
dc.typeArticle
dc.subject.frascatiEarth and related Environmental sciences
dc.audienceScientific
dc.subject.freeDetailed models
dc.subject.freeGas phase oxidation
dc.subject.freeGas-phase reactions
dc.subject.freeHigh temperature
dc.subject.freeLow-yield
dc.subject.freeNon-volatile compounds
dc.subject.freeNonideality
dc.subject.freeOrder of magnitude
dc.subject.freeOrganic products
dc.subject.freeOzonolysis
dc.subject.freePrediction methods
dc.subject.freeRelative humidities
dc.subject.freeSecondary organic aerosols
dc.subject.freeStabilised Criegee intermediates
dc.subject.freeTemperature dependence
dc.subject.freeTerpenes
dc.subject.freeUNIFAC method
dc.subject.freeVapour pressures
dc.subject.freeWorst case
dc.subject.freeYield measurement
dc.subject.freeAtmospheric aerosols
dc.subject.freeAtmospheric humidity
dc.subject.freeExperiments
dc.subject.freeLipids
dc.subject.freeOlefins
dc.subject.freeOligomers
dc.subject.freePhase interfaces
dc.subject.freeReaction intermediates
dc.subject.freeVolatile organic compounds
dc.subject.freeOzone
dc.subject.freeoligomer
dc.subject.freepinene
dc.subject.freeaerosol formation
dc.subject.freeatmospheric modeling
dc.subject.freeexperimental study
dc.subject.freegas phase reaction
dc.subject.freehigh temperature
dc.subject.freemonoterpene
dc.subject.freeoxidation
dc.subject.freeozone
dc.subject.freepolymer
dc.subject.freevapor pressure
dc.subject.freearticle
dc.subject.freegas
dc.subject.freehigh temperature
dc.subject.freehumidity
dc.subject.freemagnitude estimation method
dc.subject.freeozonolysis
dc.subject.freepriority journal
dc.subject.freesecondary organic aerosol
dc.subject.freesimulation
dc.subject.freetemperature dependence
dc.subject.freethermodynamics
dc.subject.freevapor pressure
dc.source.titleAtmospheric Environment
dc.source.volume44
dc.source.issue40
dc.source.page5434-5442
Orfeo.peerreviewedYes
dc.identifier.doi10.1016/j.atmosenv.2010.05.001
dc.identifier.scopus2-s2.0-77950609365


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