A functional group oxidation model (FGOM) for SOA formation and aging
作者： X. Zhang , J. H. Seinfeld
关键词: Molecule 、 Fragmentation (mass spectrometry) 、 Organic chemistry 、 Aerosol 、 Molecular mechanism 、 Computational chemistry 、 Cyclododecane 、 Volatility (chemistry) 、 Chemistry 、 Surface modification 、 Volatile organic compound
摘要: Secondary organic aerosol (SOA) formation from a volatile compound (VOC) involves multiple generations of oxidation that include functionalization and fragmentation the parent carbon backbone likely particle-phase and/or accretion reactions. Despite typical complexity detailed molecular mechanism SOA aging, relatively small number functional groups characterize oxidized molecules constitute SOA. Given set groups, volatility molecule can be estimated. We present here group model (FGOM) represents process aging. The FGOM contains parameters are to determined by fitting laboratory chamber data: total concentration, O : C H atomic ratios. sensitivity prediction variation adjustable allows one assess relative importance various pathways involved in formation. An analysis high- low-NOx photooxidation four C12 alkanes (n-dodecane, 2-methylundecane, hexylcyclohexane, cyclododecane) using is presented, comparison with statistical (SOM) Cappa et al. (2013) discussed.
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