Algorithms for activity correction models for geochemical speciation and
reactive transport modelling
Abstract
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.