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Article Dans Une Revue AIChE Journal Année : 2022

Algorithms for activity correction models for geochemical speciation and reactive transport modeling

Résumé

Reactive transport softwares are today one of the cornerstones of environmental research. They 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. In this work, we focus on 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 a new one, the outer fixed-point algorithm, which is more robust and faster than other algorithms.
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Dates et versions

hal-03526354 , version 1 (14-01-2022)

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Jérôme Carrayrou, Caroline Bertagnolli, Marwan Fahs. Algorithms for activity correction models for geochemical speciation and reactive transport modeling. AIChE Journal, 2022, 68 (1), pp.Bertagnolli. ⟨10.1002/aic.17391⟩. ⟨hal-03526354⟩
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