Numerical methods for the accurate and efficient simulation of multiphase multicomponent reactive flow in the capillary fringe

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The capillary fringe is a zone where liquid and gas phase are strongly interacting, providing a favorable environment for many chemical reactions and microorganisms. The quantitative prediction of processes in the capillary fringe with computer models is a big challenge as it requires not only the description of multi-component two-phase reactive flow but also the macroscopic simulation of phase entrapment, gas bubble dissolution and the flow of a disconnected gas phase, which is a mostly unsolved problem. After a thorough testing of stability, speed and precision of the operator splitting approach developed in the first funding period compared to a global implicit approach, the project SP2 focuses on the simulation of the experiments conducted in the other projects in close cooperation with the experimenters. Pore scale and continuum scale models will be used. The comparison of simulations and experimental data on flow and transport processes, chemical reactions and microbial activity will be used to detect deficiencies of the model and obtain helpful suggestions for its improvement. The model will be incorporated in a parameter estimation framework to estimate transport parameters and reaction rates from the experiments.