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@ARTICLE{Deng:911141,
      author       = {Deng, Hang and Poonoosamy, Jenna and Molins, Sergi},
      title        = {{A} reactive transport modeling perspective on the dynamics
                      of interface-coupled dissolution-precipitation},
      journal      = {Applied geochemistry},
      volume       = {137},
      issn         = {0883-2927},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2022-04457},
      pages        = {105207 -},
      year         = {2022},
      abstract     = {In interface coupled dissolution-precipitation systems, the
                      dynamics of the mineral-fluid interface depends on two
                      intertwining processes: the dissolution of the primary
                      mineral that is needed for subsequent precipitation and the
                      passivation of the dissolution reaction as a result of
                      secondary mineral precipitation. The resulting thickness and
                      texture of the precipitating coating layer will affect the
                      progression of geochemical reactions, flow and transport
                      processes at the macroscopic scale. Understanding the
                      interplay between macroscopic flow regimes and microscopic
                      reaction mechanisms (e.g., nucleation and crystal growth
                      pathways) in controlling the dynamics of the mineral-fluid
                      interface has important implications for predicting natural
                      weathering processes, scaling in the subsurface energy
                      production systems, etc. In this study, we use a
                      micro-continuum pore-scale reactive transport model to
                      investigate the feedback loop between reaction rate and
                      solute transport with explicit consideration of the surface
                      passivation and the diffusion process through the coating
                      layer, as well as the impacts of saturation-dependent
                      nucleation rate on the textures of precipitates that will
                      largely dictate the diffusion properties of the coating
                      layer. Our model results highlight that the drastically
                      different coating behaviors at the macroscopic scale and
                      their dependence on solution supersaturation observed in
                      previous column experiments are primarily controlled by the
                      interplay between mineral reaction rates, advective flow,
                      and diffusion through the dynamically forming coating layer.
                      The diffusion properties of the coating layer also play a
                      secondary but non-negligible role in shaping the evolution
                      of the co-dissolution and precipitation system. The
                      probabilistic nucleation model building on the framework of
                      classical nucleation theory highlights the complex
                      dependence of precipitates’ texture on solution chemistry
                      and substrate properties, which can affect the diffusion
                      process within the precipitates. The modeling observations
                      also underscore the necessity of further investigations to
                      better characterize the properties of the coating layer and
                      to improve modeling descriptions of the nucleation
                      processes.},
      cin          = {IEK-6},
      ddc          = {550},
      cid          = {I:(DE-Juel1)IEK-6-20101013},
      pnm          = {1411 - Nuclear Waste Disposal (POF4-141)},
      pid          = {G:(DE-HGF)POF4-1411},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000798069300006},
      doi          = {10.1016/j.apgeochem.2022.105207},
      url          = {https://juser.fz-juelich.de/record/911141},
}