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@ARTICLE{Fuchs:849792,
      author       = {Fuchs, Hendrik and Albrecht, Sascha and Acir,
                      Ismail–Hakki and Bohn, Birger and Breitenlechner, Martin
                      and Dorn, Hans-Peter and Gkatzelis, Georgios and
                      Hofzumahaus, Andreas and Holland, Frank and Kaminski, Martin
                      and Keutsch, Frank N. and Novelli, Anna and Reimer, David
                      and Rohrer, Franz and Tillmann, Ralf and Vereecken, Luc and
                      Wegener, Robert and Zaytsev, Alexander and Kiendler-Scharr,
                      Astrid and Wahner, Andreas},
      title        = {{I}nvestigation of the oxidation of methyl vinyl ketone
                      ({MVK}) by {OH} radicals in the atmospheric simulation
                      chamber {SAPHIR}},
      journal      = {Atmospheric chemistry and physics},
      volume       = {18},
      number       = {11},
      issn         = {1680-7324},
      address      = {Katlenburg-Lindau},
      publisher    = {EGU},
      reportid     = {FZJ-2018-03904},
      pages        = {8001 - 8016},
      year         = {2018},
      abstract     = {The photooxidation of methyl vinyl ketone (MVK) was
                      investigated in the atmospheric simulation chamber SAPHIR
                      for conditions at which organic peroxy radicals (RO2) mainly
                      reacted with NO ("high NO" case) and for conditions at which
                      other reaction channels could compete ("low NO" case).
                      Measurements of trace gas concentrations were compared to
                      calculated concentration time series applying the Master
                      Chemical Mechanism (MCM version 3.3.1). Product yields of
                      methylglyoxal and glycolaldehyde were determined from
                      measurements. For the high NO case, the methylglyoxal yield
                      was $(19±3)\%$ and the glycolaldehyde yield was
                      $(65±14)\%,$ consistent with recent literature studies. For
                      the low NO case, the methylglyoxal yield reduced to
                      $(5±2)\%$ because other RO2 reaction channels that do not
                      form methylglyoxal became important. Consistent with
                      literature data, the glycolaldehyde yield of $(37±9)\%$
                      determined in the experiment was not reduced as much as
                      implemented in the MCM, suggesting additional reaction
                      channels producing glycolaldehyde. At the same time, direct
                      quantification of OH radicals in the experiments shows the
                      need for an enhanced OH radical production at low NO
                      conditions similar to previous studies investigating the
                      oxidation of the parent VOC isoprene and methacrolein, the
                      second major oxidation product of isoprene. For MVK the
                      model–measurement discrepancy was up to a factor of 2.
                      Product yields and OH observations were consistent with
                      assumptions of additional RO2 plus HO2 reaction channels as
                      proposed in literature for the major RO2 species formed from
                      the reaction of MVK with OH. However, this study shows that
                      also HO2 radical concentrations are underestimated by the
                      model, suggesting that additional OH is not directly
                      produced from RO2 radical reactions, but indirectly via
                      increased HO2. Quantum chemical calculations show that HO2
                      could be produced from a fast 1,4-H shift of the second most
                      important MVK derived RO2 species (reaction rate constant
                      0.003s−1). However, additional HO2 from this reaction was
                      not sufficiently large to bring modelled HO2 radical
                      concentrations into agreement with measurements due to the
                      small yield of this RO2 species. An additional reaction
                      channel of the major RO2 species with a reaction rate
                      constant of (0.006±0.004)s−1 would be required that
                      produces concurrently HO2 radicals and glycolaldehyde to
                      achieve model–measurement agreement. A unimolecular
                      reaction similar to the 1,5-H shift reaction that was
                      proposed in literature for RO2 radicals from MVK would not
                      explain product yields for conditions of experiments in this
                      study. A set of H-migration reactions for the main RO2
                      radicals were investigated by quantum chemical and
                      theoretical kinetic methodologies, but did not reveal a
                      contributing route to HO2 radicals or glycolaldehyde.},
      cin          = {IEK-8},
      ddc          = {550},
      cid          = {I:(DE-Juel1)IEK-8-20101013},
      pnm          = {243 - Tropospheric trace substances and their
                      transformation processes (POF3-243)},
      pid          = {G:(DE-HGF)POF3-243},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000434422200002},
      doi          = {10.5194/acp-18-8001-2018},
      url          = {https://juser.fz-juelich.de/record/849792},
}