Implementation of isotopes into coupled hydrogeochemical modeling

Abstract : The work describes the development of a reactive transport code named SpeCTr (Spéciation Cinétique Transport in French). The code, able to describe isotopic fractionation, is obtained through the coupling of a transport module and a reaction module that describes the main chemical reactions (operator splitting approach). A consistent portion of the work is dedicated to the improvement of the numerical methods employed in the reaction module for solving thermodynamic equilibrium (Newton Raphson method modified with scaling and Positive Continuous Fractions) and mixed equilibrium and kinetic reactions (formulation and solution of systems of differential and differential-algebraic equations). The code was verified through the solution of different benchmarks (batch and reactive transport simulations) and applied to perform 1D, 2D and 3D simulations of laboratory experiments dedicated to calcite crystals dissolution in a column of porous medium.
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Marianna Marinoni. Implementation of isotopes into coupled hydrogeochemical modeling. Geochemistry. Université de Strasbourg, 2018. English. ⟨NNT : 2018STRAH001⟩. ⟨tel-02156037⟩

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