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@ARTICLE{Liu:1041560,
      author       = {Liu, Mingzhao and Hoffmann, Lars and Grooß, Jens-Uwe and
                      Cai, Zhongyin and Grießbach, Sabine and Heng, Yi},
      title        = {{T}echnical note: {A} comparative study of chemistry
                      schemes for volcanic sulfur dioxide in {L}agrangian
                      transport simulations – a case study of the 2019 {R}aikoke
                      eruption},
      journal      = {Atmospheric chemistry and physics},
      volume       = {25},
      number       = {8},
      issn         = {1680-7316},
      address      = {Katlenburg-Lindau},
      publisher    = {EGU},
      reportid     = {FZJ-2025-02317},
      pages        = {4403 - 4418},
      year         = {2025},
      abstract     = {Lagrangian transport models are important tools to study
                      the sources, spread, and lifetime of air pollutants. In
                      order to simulate the transport of reactive atmospheric
                      pollutants, the implementation of efficient chemistry and
                      mixing schemes is necessary to properly represent the
                      lifetime of chemical species. Based on a case study
                      simulating the long-range transport of volcanic sulfur
                      dioxide (SO2) for the 2019 Raikoke eruption, this study
                      compares two chemistry schemes implemented in the
                      Massive-Parallel Trajectory Calculations (MPTRAC) Lagrangian
                      transport model. The explicit scheme represents first-order
                      and pseudo-first-order loss processes of SO2 based on
                      prescribed reaction rates and climatological oxidant fields,
                      i.e., the hydroxyl radical in the gas phase and hydrogen
                      peroxide in the aqueous phase. Furthermore, an implicit
                      scheme with a reduced chemistry mechanism for volcanic SO2
                      decomposition has been implemented, targeting the
                      upper-troposphere–lower-stratosphere (UT–LS) region.
                      Considering nonlinear effects of the volcanic SO2 chemistry
                      in the UT–LS region, we found that the implicit solution
                      yields a better representation of the volcanic SO2 lifetime,
                      while the first-order explicit solution has better
                      computational efficiency. By analyzing the dependence
                      between the oxidants and SO2 concentrations, correction
                      formulas are derived to adjust the oxidant fields used in
                      the explicit solution, leading to a good trade-off between
                      computational efficiency and accuracy. We consider this work
                      to be an important step forward to support future research
                      on emission source reconstruction involving nonlinear
                      chemical processes.},
      cin          = {JSC / ICE-4 / CASA},
      ddc          = {550},
      cid          = {I:(DE-Juel1)JSC-20090406 / I:(DE-Juel1)ICE-4-20101013 /
                      I:(DE-Juel1)CASA-20230315},
      pnm          = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
                      (SDLs) and Research Groups (POF4-511) / 2112 - Climate
                      Feedbacks (POF4-211)},
      pid          = {G:(DE-HGF)POF4-5111 / G:(DE-HGF)POF4-2112},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001472736600001},
      doi          = {10.5194/acp-25-4403-2025},
      url          = {https://juser.fz-juelich.de/record/1041560},
}