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@ARTICLE{Pang:909378,
      author       = {Pang, Jacky Yat Sing and Novelli, Anna and Kaminski, Martin
                      and Acir, Ismail-Hakki and Bohn, Birger and Carlsson, Philip
                      T. M. and Cho, Changmin and Dorn, Hans-Peter and
                      Hofzumahaus, Andreas and Li, Xin and Lutz, Anna and Nehr,
                      Sascha and Reimer, David and Rohrer, Franz and Tillmann,
                      Ralf and Wegener, Robert and Kiendler-Scharr, Astrid and
                      Wahner, Andreas and Fuchs, Hendrik},
      title        = {{I}nvestigation of the limonene photooxidation by {OH} at
                      different {NO} concentrations in the atmospheric simulation
                      chamber {SAPHIR} ({S}imulation of {A}tmospheric
                      {PH}otochemistry {I}n a large {R}eaction {C}hamber)},
      journal      = {Atmospheric chemistry and physics},
      volume       = {22},
      number       = {13},
      issn         = {1680-7316},
      address      = {Katlenburg-Lindau},
      publisher    = {EGU},
      reportid     = {FZJ-2022-03166},
      pages        = {8497 - 8527},
      year         = {2022},
      abstract     = {The oxidation of limonene by the hydroxyl (OH) radical and
                      ozone (O3) was investigated in the atmospheric simulation
                      chamber SAPHIR (Simulation of Atmospheric PHotochemistry In
                      a large Reaction Chamber) in experiments performed at
                      different nitric oxide (NO) mixing ratios from nearly 0 up
                      to 10 ppbv. For the experiments dominated by OH oxidation,
                      the formaldehyde (HCHO) yield was experimentally determined
                      and found to be (12 ± 3), (13 ± 3), and
                      $(32 ± 5) \%$ for experiments with low
                      (∼ 0.1 ppbv), medium (∼ 0.3 ppbv), and high NO
                      (5 to 10 ppbv), respectively. The yield in an
                      ozonolysis-only experiment was $(10 ± 1) \%,$ which
                      agrees with previous laboratory studies. The experimental
                      yield of the first-generation organic nitrates from
                      limonene–OH oxidation is calculated as
                      $(34 ± 5) \%,$ about $11 \%$ higher than the value
                      in the Master Chemical Mechanism (MCM), which is derived
                      from structure–activity relationships (SARs). Time series
                      of measured radicals, trace-gas concentrations, and OH
                      reactivity are compared to results from zero-dimensional
                      chemical box model calculations applying MCM v3.3.1. Modeled
                      OH reactivity is 5 to 10 s−1 $(25 \%$ to $33 \%$ of
                      the OH reactivity at the start of the experiment) higher
                      than measured values at the end of the experiments under all
                      chemical conditions investigated, suggesting either that
                      there are unaccounted loss processes of limonene oxidation
                      products or that products are less reactive toward OH. In
                      addition, model calculations underestimate measured
                      hydroperoxyl radical (HO2) concentrations by $20 \%$ to
                      $90 \%$ and overestimate organic peroxyl radical (RO2)
                      concentrations by $50 \%$ to $300 \%.$ The largest
                      deviations are found in low-NO experiments and in the
                      ozonolysis experiment. An OH radical budget analysis, which
                      uses only measured quantities, shows that the budget is
                      closed in most of the experiments. A similar budget analysis
                      for RO2 radicals suggests that an additional RO2 loss rate
                      constant of about (1–6) × 10−2 s−1 for
                      first-generation RO2 is required to match the measured RO2
                      concentrations in all experiments. Sensitivity model runs
                      indicate that additional reactions converting RO2 to HO2 at
                      a rate constant of about (1.7–3.0) × 10−2 s−1
                      would improve the model–measurement agreement of NOx, HO2,
                      and RO2 concentrations and OH reactivity. Reaction pathways
                      that could lead to the production of additional OH and HO2
                      are discussed, which include isomerization reactions of RO2
                      from the oxidation of limonene, different branching ratios
                      for the reaction of RO2 with HO2, and a faster rate constant
                      for RO2 recombination reactions. As the exact chemical
                      mechanisms of the additional HO2 and OH sources could not be
                      identified, further work needs to focus on quantifying
                      organic product species and organic peroxy radicals from
                      limonene oxidation.},
      cin          = {IEK-8},
      ddc          = {550},
      cid          = {I:(DE-Juel1)IEK-8-20101013},
      pnm          = {2111 - Air Quality (POF4-211)},
      pid          = {G:(DE-HGF)POF4-2111},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000820334000001},
      doi          = {10.5194/acp-22-8497-2022},
      url          = {https://juser.fz-juelich.de/record/909378},
}