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muFlowReacT: A Library to Solve Multiphase Multicomponent Reactive Transport on Unstructured Meshes.

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A new reactive transport code efficiently simulates groundwater quality issues by coupling OpenFoam and PhreeqcRM. This advanced tool minimizes numerical dispersion, offering a versatile solution for complex hydrogeological challenges.

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Area of Science:

  • Environmental Science
  • Hydrogeology
  • Computational Science

Background:

  • Groundwater quality simulations face challenges with numerical dispersion.
  • Existing models like MODFLOW/MT3DMS have limitations in versatility and computational efficiency on unstructured grids.
  • Coupling specialized tools is a viable strategy to enhance simulation capabilities.

Purpose of the Study:

  • To develop a novel reactive transport code for efficient groundwater quality simulations.
  • To transfer and expand the capabilities of established codes (MODFLOW/MT3DMS) to a flexible, efficient platform for unstructured grids.
  • To integrate advanced features like multiphase transport and unsaturated zone processes.

Main Methods:

  • Coupling of OpenFoam (computational fluid dynamics) and PhreeqcRM (reactive transport model).
  • Leveraging OpenFoam's extensive transport solvers for enhanced numerical stability and efficiency.
  • Implementation on unstructured grids for greater geometric flexibility.
  • Validation through diverse simulation examples.

Main Results:

  • The new code effectively suppresses numerical dispersion, a key advantage over previous methods.
  • Demonstrated capability in simulating various scenarios: saturated solute transport, unsaturated gas diffusion with reactions, complex 3D reactive transport, and CO2 injection impacts.
  • Successful integration of diffusional processes for gaseous compounds and multiphase transport.

Conclusions:

  • The developed code offers an efficient and versatile solution for groundwater quality and reactive transport problems.
  • The coupling of OpenFoam and PhreeqcRM provides a robust framework for future code expansions and applications.
  • The code's flexibility and accuracy are validated through multiple complex case studies, including geochemical reactions and CO2 sequestration.