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@ARTICLE{Huang:903807,
      author       = {Huang, Hong and Samsun, Remzi Can and Peters, Ralf and
                      Stolten, Detlef},
      title        = {{T}heoretical calculations and {CFD} simulations of
                      membrane reactor designs},
      journal      = {Chemical engineering science},
      volume       = {252},
      issn         = {0009-2509},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2021-05440},
      pages        = {117284 -},
      year         = {2022},
      abstract     = {Membrane reactors are promising for enabling various
                      reactions that are thermodynamically-limited. Yet research
                      into their design is often performed on a case-by-case
                      basis; also, no general but quantified analysis has been
                      conducted on the selection and matching of suitable
                      membranes for reactions. In this study, we first introduce
                      two dimensionless numbers, – namely the Damköhler (Da)
                      and Péclet (Pe) numbers. We then develop the relationship
                      of equilibrium constant-conversion-DaPe in a general form
                      for membrane reactors, which incorporates the parameters of
                      the operating conditions and reaction stoichiometric
                      coefficients. To exemplify the relationship, it is applied
                      to the reactions of the dry reforming of methane and reverse
                      water gas shift using theoretical calculations.
                      Subsequently, an analysis of the compatibility of the
                      reaction kinetics and permeation flux, as well as the
                      effects of reactor geometry characteristics is performed by
                      means of CFD simulations. Finally, we discuss the
                      relationship of the stoichiometric coefficient and
                      conversion enhancement. Beyond the contribution to
                      conversion enhancement by the operating conditions, it is
                      informed that the contribution of the stoichiometric
                      coefficient should also be effectively leveraged in order to
                      achieve higher conversion enhancement, especially for
                      reactions that feature higher equilibrium constants. The
                      relationships derived in this study deliver insights into
                      the selection and matching of membranes for a given reaction
                      prior to detailed designs being developed.},
      cin          = {IEK-14 / IEK-3 / JARA-ENERGY},
      ddc          = {660},
      cid          = {I:(DE-Juel1)IEK-14-20191129 / I:(DE-Juel1)IEK-3-20101013 /
                      $I:(DE-82)080011_20140620$},
      pnm          = {1231 - Electrochemistry for Hydrogen (POF4-123) / 1111 -
                      Effective System Transformation Pathways (POF4-111) / 1112 -
                      Societally Feasible Transformation Pathways (POF4-111)},
      pid          = {G:(DE-HGF)POF4-1231 / G:(DE-HGF)POF4-1111 /
                      G:(DE-HGF)POF4-1112},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000779491600014},
      doi          = {10.1016/j.ces.2021.117284},
      url          = {https://juser.fz-juelich.de/record/903807},
}