Critical assessment of liquid density estimation methods for multifunctional organic compounds and their use in atmospheric science

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    Abstract

    In order to model the properties and chemical composition of secondary organic aerosol (SOA), estimated physical property data for many thousands of organic compounds are required. Seven methods for estimating liquid density are assessed against experimental data for a test set of 56 multifunctional organic compounds. The group contribution method of Schroeder coupled with the Rackett equation using critical properties by Nannoolal was found to give the best liquid density values for this test set. During this work some problems with the representation of certain groups (aromatic amines and phenols) within the critical property estimation methods were identified, highlighting the importance (and difficulties) of deriving the parameters of group contribution methods from good quality experimental data. A selection of the estimation methods are applied to the 2742 compounds of an atmospheric chemistry mechanism, which showed that they provided consistent liquid density values for compounds with such atmospherically important (but poorly studied) functional groups as hydroperoxide, peroxide, peroxyacid, and PAN. Estimated liquid density values are also presented for a selection of compounds predicted to be important in atmospheric SOA. Hygroscopic growth factor (a property expected to depend on liquid density) has been calculated for a wide range of particle compositions. A low sensitivity of the growth factor to liquid density was found, and a single density value of 1350 kg·m-3 could be used for all multicomponent SOA in the calculation of growth factors for comparison with experimentally measured values in the laboratory or the field without incurring significant error. © 2013 American Chemical Society.
    Original languageEnglish
    Pages (from-to)3428-3441
    Number of pages13
    JournalJournal of Physical Chemistry A
    Volume117
    Issue number16
    DOIs
    Publication statusPublished - 25 Apr 2013

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