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

Authors: Carrayrou, Jérôme; Bertagnolli, Caroline; Fahs, Marwan;

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

Abstract

AbstractReactive 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.

Keywords

000, [SDE.IE]Environmental Sciences/Environmental Engineering, activity correction, B-dot model, 004, [SDU.STU.GC]Sciences of the Universe [physics]/Earth Sciences/Geochemistry, instantaneous equilibrium chemistry, [SDU.STU.GC] Sciences of the Universe [physics]/Earth Sciences/Geochemistry, outer fixed-point algorithm, Debye-Hückel activity, Geochemical modelling, [SDE.IE] Environmental Sciences/Environmental Engineering, Davis activity

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    influence
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
3
Average
Average
Average
Green
bronze