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    Evaporation: A new vapour pressure estimation method for organic molecules including non-additivity and intramolecular interactions

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    Compernolle(2011a).pdf (658.8Kb)
    Authors
    Compernolle, S.
    Ceulemans, K.
    Muller, J.-F.
    Discipline
    Earth and related Environmental sciences
    Subject
    aerosol
    air temperature
    estimation method
    functional group
    oxidation
    skeleton
    vapor pressure
    Audience
    Scientific
    Date
    2011
    Metadata
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    Description
    We present EVAPORATION (Estimation of VApour Pressure of ORganics, Accounting for Temperature, Intramolecular, and Non-additivity effects), a method to predict (subcooled) liquid pure compound vapour pressure p0 of organic molecules that requires only molecular structure as input. The method is applicable to zero-, mono- and polyfunctional molecules. A simple formula to describe log10p0(T) is employed, that takes into account both a wide temperature dependence and the non-additivity of functional groups. In order to match the recent data on functionalised diacids an empirical modification to the method was introduced. Contributions due to carbon skeleton, functional groups, and intramolecular interaction between groups are included. Molecules typically originating from oxidation of biogenic molecules are within the scope of this method: aldehydes, ketones, alcohols, ethers, esters, nitrates, acids, peroxides, hydroperoxides, peroxy acyl nitrates and peracids. Therefore the method is especially suited to describe compounds forming secondary organic aerosol (SOA).
    Citation
    Compernolle, S.; Ceulemans, K.; Muller, J.-F. (2011). Evaporation: A new vapour pressure estimation method for organic molecules including non-additivity and intramolecular interactions. , Atmospheric Chemistry and Physics, Vol. 11, Issue 18, 9431-9450, DOI: 10.5194/acp-11-9431-2011.
    Identifiers
    uri: https://orfeo.belnet.be/handle/internal/3063
    doi: http://dx.doi.org/10.5194/acp-11-9431-2011
    scopus: 2-s2.0-80052904021
    Type
    Article
    Peer-Review
    Yes
    Language
    eng
    Links
    NewsHelpdeskBELSPO OA Policy

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