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@ARTICLE{Kulyk:886123,
      author       = {Kulyk, Nadiia and Berger, Daniel and Smith, Ana-Sunčana
                      and Harting, Jens},
      title        = {{C}atalytic flow with a coupled finite difference —
                      {L}attice {B}oltzmann scheme},
      journal      = {Computer physics communications},
      volume       = {256},
      issn         = {0010-4655},
      address      = {Amsterdam},
      publisher    = {North Holland Publ. Co.},
      reportid     = {FZJ-2020-04286},
      pages        = {107443 -},
      year         = {2020},
      abstract     = {Many catalyst devices employ flow through porous
                      structures, which leads to a complex macroscopic mass and
                      heat transport. To unravel the detailed dynamics of the
                      reactive gas flow, we present an all-encompassing model,
                      consisting of thermal lattice Boltzmann model by Kang et
                      al., used to solve the heat and mass transport in the gas
                      domain, coupled to a finite differences solver for the heat
                      equation in the solid via thermal reactive boundary
                      conditions for a consistent treatment of the reaction
                      enthalpy. The chemical surface reactions are incorporated in
                      a flexible fashion through flux boundary conditions at the
                      gas–solid interface. We scrutinize the thermal FD-LBM by
                      benchmarking the macroscopic transport in the gas domain as
                      well as conservation of the enthalpy across the solid–gas
                      interface. We exemplify the applicability of our model by
                      simulating the reactive gas flow through a microporous
                      material catalyzing the so-called water-gas-shift reaction.},
      cin          = {IEK-11},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IEK-11-20140314},
      pnm          = {121 - Solar cells of the next generation (POF3-121) / DFG
                      project 416229255 - SFB 1411: Produktgestaltung disperser
                      Systeme},
      pid          = {G:(DE-HGF)POF3-121 / G:(GEPRIS)416229255},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000590251400013},
      doi          = {10.1016/j.cpc.2020.107443},
      url          = {https://juser.fz-juelich.de/record/886123},
}