Advanced numerical modeling of flow and reactive transport in porous systems

将开发、实施和应用于研究组产生的高质量实验数据的数值方法，用于耦合模拟多孔介质中的流动、多组分传输、化学反应以及微生物降解和分馏过程。使用面向对象和面向过程的概念，实现了混合有限元格式，从而实现了在水槽实验中使用的非均匀和瞬变流动条件所需的高分辨率建模。此外，还将实施在储罐实验中观察到的生物反应的具体特征以及同位素分馏过程。进行的反应池实验为新规范的验证提供了很好的应用测试案例。将使用详细的场景模拟研究来调查水力非均质性的空间结构对横向扩散的影响，测试生物降解反应的不同配方，并确定控制水池实验的限制过程。结合对测量和模拟的同位素比率的评估，这将允许对生物动力学反应进行高质量的评估，并量化与动力学参数有关的不确定性。预计该项目将有助于改进对天然多孔介质中混合受控降解过程的定量理解。

Numerical methods for the coupled simulation of flow, multi-component transport, chemical reactions as well as microbiological degradation and fractionation processes in porous media will be developed, implemented and applied to the high quality experimental data generated within the Research Group. A mixed finite element formulation is to be implemented, using object and process-oriented concepts, which allows the high resolution modeling needed for the heterogeneous and transient flow conditions used in the tank experiments. Additionally, the specific features of the biological reactions as observed in the tank experiments as well as isotope fractionation processes will be implemented. The reactive tank experiments conducted provide excellent application test cases for the verification of the new code. Detailed scenario modeling studies will be used to investigate the effects of spatial structures of hydraulic heterogeneity on transverse dispersion, to test different formulations of the biodegradation reactions, and to identify the limiting processes governing the tank experiments. Coupled to the evaluation of measured and simulated isotopic ratios, this will allow for a high quality evaluation of the biologic kinetic reactions and to quantify the uncertainty related to the kinetic parameters. It is expected that this project will lead to an improved quantitative understanding of mixing controlled degradation processes in natural porous media.