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Algorithms for activity correction models for geochemical speciation and reactive transport modelling
  • Jerome Carrayrou,
  • Caroline Bertagnolli,
  • Marwan Fahs
Jerome Carrayrou
University of Strasbourg
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Caroline Bertagnolli
University of Strasbourg
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Marwan Fahs
University of Strasbourg
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Reactive transport codes are today one of the cornerstones of environmental research. They now contain multiphysics with very complex algorithms, including flow, transport, chemical and sometimes heat transport, mechanical and/or biological algorithms. Because of this complexity, some parts of these algorithms still have not been sufficiently studied. Here, we present a comparison of 3 algorithms for activity correction, a specific subset of equilibrium chemistry algorithms. We show that the most used algorithm (the inner fixed-point algorithm) or the most rigorous algorithm (the full Newton) might not be the most efficient, and we propose the outer fixed-point algorithm, which is more robust and faster than other algorithms.

Peer review status:IN REVISION

06 Mar 2021Submitted to AIChE Journal
08 Mar 2021Assigned to Editor
08 Mar 2021Submission Checks Completed
14 Mar 2021Reviewer(s) Assigned
11 May 2021Editorial Decision: Revise Minor