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

毛细管条纹是气液两相强烈相互作用的区域，为许多化学反应和微生物提供了良好的环境。利用计算机模型对毛细管条纹过程进行定量预测是一个很大的挑战，因为它不仅需要描述多组分两相反应流动，而且需要对相夹持、气泡溶解和分离气相流动进行宏观模拟，这是一个尚未解决的问题。在对第一个资助期开发的算子分割方法与全局隐式方法进行了稳定性、速度和精度的全面测试之后，SP2项目将重点放在与实验者密切合作的其他项目中进行的实验的模拟上。将使用孔隙尺度和连续尺度模型。将流动和输送过程、化学反应和微生物活性的模拟数据与实验数据进行比较，发现模型的不足之处，并提出有益的改进建议。该模型将被纳入参数估计框架中，以估计实验中的输运参数和反应速率。

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.