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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

Corresponding Author:[email protected]

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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.
06 Mar 2021Submitted to AIChE Journal
08 Mar 2021Submission Checks Completed
08 Mar 2021Assigned to Editor
14 Mar 2021Reviewer(s) Assigned
11 May 2021Editorial Decision: Revise Minor
23 Jun 20211st Revision Received
28 Jun 2021Submission Checks Completed
28 Jun 2021Assigned to Editor
18 Jul 2021Editorial Decision: Accept