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@ARTICLE{Janotta:1034277,
      author       = {Janotta, Benjamin and Schalenbach, Maximilian and Tempel,
                      Hermann and Eichel, Rüdiger-A.},
      title        = {{A}n assessment of electroneutrality implementations for
                      accurate electrochemical ion transport models},
      journal      = {Electrochimica acta},
      volume       = {508},
      issn         = {0013-4686},
      address      = {New York, NY [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2024-07066},
      pages        = {145280 -},
      year         = {2024},
      abstract     = {During the diffusion and migration of ions in electrolytes,
                      the electrodynamic ion-ion interactions prevent charge
                      separation despite different ionic mobilities, ultimately
                      enforcing electroneutrality in the bulk electrolyte. To
                      model ion transport accurately, a method to enforce
                      electroneutrality must be implemented. In this study, four
                      strategies to implement electroneutrality are discussed and
                      evaluated. The ion distributions that result from a
                      transport model with the different electroneutrality
                      implementations are calculated, considering various
                      electrolytes and sets of electrochemical parameters. The
                      meaningfulness and applicability of each implementation are
                      assessed through spatial charge accumulations, transference
                      numbers, and experimental data from the literature.
                      Combining the electrochemical ion transport models with the
                      electroneutrality constraint for all ions is shown to result
                      in an overdetermined system of equations if the driving
                      forces are calculated under neglection of diffusion
                      potentials. The often-reported model simplification of using
                      the electroneutrality constraint to resolve the transport of
                      one specific species explicitly results in non-physically
                      correct mass transport. A practical approach to precisely
                      describe the measured physicochemical ion movements is
                      obtained by equilibrating spatial charges with the ion
                      conduction for every time step in the ion transport model,
                      which is reasonably applicable to multi-ion systems in
                      three-dimensional frameworks. This comprehensive assessment
                      aims to guide readers in selecting an appropriate
                      electroneutrality implementation framework for ion transport
                      models.},
      cin          = {IET-1},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IET-1-20110218},
      pnm          = {1231 - Electrochemistry for Hydrogen (POF4-123) / HITEC -
                      Helmholtz Interdisciplinary Doctoral Training in Energy and
                      Climate Research (HITEC) (HITEC-20170406)},
      pid          = {G:(DE-HGF)POF4-1231 / G:(DE-Juel1)HITEC-20170406},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001348120300001},
      doi          = {10.1016/j.electacta.2024.145280},
      url          = {https://juser.fz-juelich.de/record/1034277},
}