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https://doi.org/10.5194/acp-2020-165
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.
https://doi.org/10.5194/acp-2020-165
© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.

Submitted as: research article 23 Mar 2020

Submitted as: research article | 23 Mar 2020

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This preprint is currently under review for the journal ACP.

Oxygenated products formed from OH-initiated reactions of trimethylbenzene: Autoxidation and accretion

Yuwei Wang1, Archit Mehra2, Jordan E. Krechmer3, Gan Yang1, Xiaoyu Hu1, Yiqun Lu1, Andrew Lambe3, Manjula Canagaratna3, Jianmin Chen1, Douglas Worsnop3, Hugh Coe2, and Lin Wang1,4,5 Yuwei Wang et al.
  • 1Shanghai Key Laboratory of Atmospheric Particle Pollution and Prevention (LAP3), Department of Environmental Science and Engineering, Jiangwan Campus, Fudan University, Shanghai 200438, China
  • 2Centre for Atmospheric Science, School of Earth and Environment Sciences, The University of Manchester, Manchester, M13 9PL, UK
  • 3Center for Aerosol and Cloud Chemistry, Aerodyne Research Inc., Billerica, MA, USA
  • 4Collaborative Innovation Center of Climate Change, Nanjing 210023, China
  • 5Shanghai Institute of Pollution Control and Ecological Security, Shanghai 200092, China

Abstract. Gas-phase oxidation pathways and products of anthropogenic volatile organic compounds (VOCs), mainly aromatics, are the subject of intensive research with attention paid to their contributions to secondary organic aerosol (SOA) formation and potentially, new particle formation (NPF) in the urban atmosphere. In this study, a series of OH-initiated oxidation experiments of trimethylbenzene (TMB, C9H12) including 1,2,4-TMB, 1,3,5-TMB, 1,2,3-TMB, and 1,2,4-(methyl-D3)-TMBs (C9H9D3) were investigated in an oxidation flow reactor (OFR), in the absence and presence of NOx. Products were measured using a suite of state-of-the-art instruments, i.e., a nitrate-based chemical ionization – atmospheric pressure interface time-of-flight mass spectrometer (Nitrate CI-APi-TOF), an iodide-adduct chemical ionization – time-of-flight mass spectrometer (Iodide CI-TOF) equipped with a Filter Inlet for Gases and AEROsols (FIGAERO), and a Vocus proton-transfer-reaction mass spectrometer (Vocus PTR). A large number of C9 products with 1–11 oxygen atoms and C18 products presumably formed from dimerization of C9 peroxy radicals were observed, hinting the extensive existence of autoxidation and accretion reaction pathways in the OH-initiated oxidation reactions of TMBs. Oxidation products of 1,2,4-(methyl-D3)-TMBs with deuterium atoms in different methyl substituents were then used as a molecular basis to propose potential autoxidation reaction pathways. Accretion of C9 peroxy radicals is the most significant for aromatics with meta-substituents and the least for aromatics with ortho-substituents, if the number and size of substituted groups are identical. The presence of NOx would suppress the formation of C18 highly oxygenated molecules (HOMs) and enhance the formation of organonitrates, and even dinitrate organic compounds. Our results show that the oxidation products of TMB are much more diverse and could be more oxygenated than the current mechanisms predict.

Yuwei Wang et al.

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Short summary
A series of OH-initiated oxidation experiments of trimethylbenzene were investigated in the absence and presence of NOx. A large number of C9 products with 1–11 oxygen atoms and C18 products presumably formed from dimerization of C9 peroxy radicals were observed,hinting the extensive existence of autoxidation and accretion reaction pathways.The presence of NOx would suppress the formation of C18 highly oxygenated molecules and enhance the formation of organonitrates,and even dinitrate compounds.
A series of OH-initiated oxidation experiments of trimethylbenzene were investigated in the...
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