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Issue 25, 2012
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The SOA formation model combined with semiempirical quantum chemistry for predicting UV-Vis absorption of secondary organic aerosols

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Abstract

A new model for predicting the UV-visible absorption spectra of secondary organic aerosols (SOA) has been developed. The model consists of two primary parts: a SOA formation model and a semiempirical quantum chemistry method. The mass of SOA is predicted using the PHRCSOA (Partitioning Heterogeneous Reaction Consortium Secondary Organic Aerosol) model developed by Cao and Jang [Environ. Sci. Technol., 2010, 44, 727]. The chemical composition is estimated using a combination of the kinetic model (MCM) and the PHRCSOA model. The absorption spectrum is obtained by taking the sum of the spectrum of each SOA product calculated using a semiempirical NDDO (Neglect of Diatomic Differential Overlap)-based method. SOA was generated from the photochemical reaction of toluene or α-pinene at different NOx levels (low NOx: 24–26 ppm, middle NOx: 49 ppb, high NOx: 104–105 ppb) using a 2 m3 indoor Teflon film chamber. The model simulation reasonably agrees with the measured absorption spectra of α-pinene SOA but underestimates toluene SOA under high and middle NOx conditions. The absorption spectrum of toluene SOA is moderately enhanced with increasing NOx concentrations, while that of α-pinene SOA is not affected. Both measured and calculated UV-visible spectra show that the light absorption of toluene SOA is much stronger than that of α-pinene SOA.

Graphical abstract: The SOA formation model combined with semiempirical quantum chemistry for predicting UV-Vis absorption of secondary organic aerosols

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Publication details

The article was received on 06 Dec 2011, accepted on 20 Apr 2012 and first published on 20 Apr 2012


Article type: Paper
DOI: 10.1039/C2CP23906J
Citation: Phys. Chem. Chem. Phys., 2012,14, 9058-9066

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    The SOA formation model combined with semiempirical quantum chemistry for predicting UV-Vis absorption of secondary organic aerosols

    M. Zhong, M. Jang, A. Oliferenko, G. G. Pillai and A. R. Katritzky, Phys. Chem. Chem. Phys., 2012, 14, 9058
    DOI: 10.1039/C2CP23906J

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