Modeling the chemistry of organic compounds

Gas phase chemistry

Primary chemistry in BOREAM is based on advanced quantum-chemical calculations for key reaction rates, and on structure activity relationships (SARs) for other primary gas phase reactions ( Capouet et al., 2008). Tools have been developed for automatic application of SARs, based on the structure of organic compounds.

Further-generation products are lumped into so-called semi-generic and generic species classes, introduced in Capouet et al. (2008), and extended in Ceulemans et al.(2010) and Ceulemans et al. (2012). The generic species are defined by their carbon number and one explicit functional group, and further subdivided into 11 volatility classes. They are used to represent the gas phase chemistry and partitioning to SOA of further generation products, which occur during photo-chemical ageing of oxidation products, as a completely explicit description would require millions of species.

Above: mechanism for OH-oxidation, based on Peeters et al. (2001) and Vereecken et al. (2007), which has been implemented in BOREAM.