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Incorporating Electrostatic Coupling Effects into Multispecies Solute Transport Simulations with MODFLOW.

Rodrigo Pérez-Illanes1, Christian D Langevin2, Muhammad Muniruzzaman3,4

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Accurate solute transport simulation requires accounting for electrostatic coupling effects between ions in porous media. This study introduces a new method to integrate these effects into MODFLOW simulations, improving ion transport predictions.

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Area of Science:

  • Environmental Science
  • Hydrogeology
  • Computational Science

Background:

  • Solute transport in porous media is influenced by electrostatic interactions between ions.
  • Existing solute transport codes often lack the capability to simulate these electrostatic coupling effects.
  • Accurate prediction of ion concentrations requires accounting for ion mobility and charge balance.

Purpose of the Study:

  • To elaborate on the phenomenon of electrostatic coupling in solute transport.
  • To present a methodology for incorporating electrostatic coupling into multispecies solute transport simulations using MODFLOW.
  • To enhance the accuracy of ion transport predictions in porous media.

Main Methods:

  • Utilized the MODFLOW Application Programming Interface (MODFLOW-API) for integration.
  • Developed a dispersive correction to incorporate electrostatic coupling effects.
  • Implemented the methodology within a multispecies solute transport simulation framework.

Main Results:

  • Successfully integrated electrostatic coupling into MODFLOW simulations.
  • Demonstrated the effectiveness of the developed coupling strategy through numerical results.
  • Validated the implementation against existing simulators and experimental data.

Conclusions:

  • The proposed methodology effectively incorporates electrostatic coupling into solute transport simulations.
  • This advancement expands the applicability of multispecies ionic transport modeling at various scales.
  • The integration improves the spatiotemporal prediction accuracy of ion concentrations in porous media.