A Common Representative Intermediates (CRI) mechanism for VOC degradation. Part 3: Development of a secondary organic aerosol module

A Photochemical Trajectory Model (PTM), containing the Master Chemical Mechanism version 3.1 (MCM v3.1) coupled with an optimised representation of gas–aerosol absorptive partitioning of 365 oxygenated product species, has been used to simulate mass concentrations of secondary organic aerosol (SOA) for the conditions of the TORCH-2003 campaign in the south-east UK in late July and August 2003. A comprehensive reference dataset of 50 case study arrival events (and 4750 associated hourly air mass history events) has been compiled, which considers the base case conditions and scenarios in which emissions of anthropogenic pollution have been reduced by factors of up to 100. The relative contributions of SOA derived from anthropogenic and biogenic precursors are presented for the range of conditions, and the composition of these simulated components is discussed in terms of average molecular formulae, atomic ratios (H/C, O/C and N/C) and organic aerosol mass to organic carbon mass ratios (OM/OC), which are compared to reported measurements. The MCM v3.1 dataset has been used as a reference benchmark for development and optimisation of a reduced (14 species) SOA module for use with version 2 the Common Representative Intermediates mechanism (CRI v2), described in the first of two preceding companion papers [Jenkin, M.E., Watson, L.A., Utembe, S.R., Shallcross, D.E., 2008a. A Common Representative Intermediates (CRI) mechanism for VOC degradation. Part 1: gas phase mechanism development. Atmospheric Environment, 42, pp. 7185–7195. doi:10.1016/j.atmosenv.2008.07.028.]. The resultant version of the PTM containing CRI v2 and the reduced SOA module has been used to simulate the entire TORCH-2003 campaign at hourly resolution, and the contributions of SOA derived from anthropogenic and biogenic precursors are presented and discussed. The reduced SOA module is also shown to be compatible with the most reduced CRI variant (CRI v2-R5), described in the second of two preceding companion papers [Watson, L.A., Shallcross, D.E., Utembe, S.R., Jenkin, M.E., 2008. A Common Representative Intermediates (CRI) mechanism for VOC degradation. Part 2: gas phase mechanism reduction. Atmospheric Environment, 42, pp. 7196–7204. doi:10.1016/j.atmosenv.2008.07.034.], which is considered appropriate as a traceable reference mechanism in global simulations.