interface Palabos PhreeqcRM

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iPP is a coupling code interfacing two standalone software: Palabos and PhreeqcRM. The main goal of this development is the simulation of reactive transport processes in porous media at the pore-scale. Palabos (www.palabos.org) is an open source three dimensional (3D) CFD solver based on the lattice Boltzmann method. PhreeqcRM is an open source geochemical reaction module based on Phreeqc specifically designed for reactive transport simulators that use an operator-splitting approach.

iPP is developed at IEK-6 of Forschungszentrum Jülich (Germany) in collaboration with Amphos 21.

The research leading to these developments has received funding from the EU EURATOM Horizon 2020 programme (NFRP-2014/2015) under grant agreement 662147 – Cebama.

 
 


About

iPP is a coupling code interfacing two standalone software: Palabos and PhreeqcRM. The main goal of this development is the simulation of reactive transport processes in porous media at the pore-scale. Palabos (www.palabos.org) is an open source three dimensional (3D) CFD solver based on the lattice Boltzmann method. PhreeqcRM is an open source geochemical reaction module based on PhreeqC specifically designed for reactive transport simulators that use an operator-splitting approach.

 

Capabilities

This modelling tool is aimed for reactive transport phenomena and is especially designed for solving problems at the pore-scale. By combining the Lattice-Boltzmann framework Palabos as transport code and the geochemical capabilities of PhreeqcRM, a wide variety of pore-scale problems can be analyzed with this tool. Hydrodynamic effects due to changing pore-geometry are captured implicitly.

These features and capabilities can be resumed as:

  • Hydrodynamics: advective-Diffusive transport properties (e.g. permeability and diffusivity) in porous and fractured media
  • Chemistry: aqueous speciation, acid-base, pH, redox potential, mineral dissolution and precipitation, solid solutions, etc.
  • Hydrodynamics properties affected by porosity changes (i.e. due to dissolution and precipitation of solid phases) captured via geometry update
  • Flexible and modifiable definition of simulation conditions: initial and boundary conditions, geometrical input, chemical species concentration gradients, etc.
  • General and extensible capture of surface effects on solid phase precipitation potential
  • Implemented with C++ template meta-programming techniques and MPI capabilities allowing scalability on high performance cluster computing facilities

iPP is developed at IEK-6 of Forschungszentrum Jülich (Germany) in collaboration with Amphos 21.

The research leading to these developments has received funding from the EU EURATOM Horizon 2020 programme (NFRP-2014/2015) under grant agreement 662147 – Cebama.

Julickamphos21

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PALABOS

Palabos is an open-source continuum fluid dynamics (CFD) solver based on the lattice Boltzmann method. With this modern approach, Palabos offers a powerful environment for fluid flow simulations. With an innovative matrix-based interface, it allows to set up massively parallel simulations or developing new physical models.

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PhreeqcRM

PhreeqcRM is a geochemical reaction module designed specifically to perform equilibrium and kinetic reaction calculations for reactive transport simulators that use an operator-splitting approach. The basic function of the reaction module is to take component concentrations from the model cells of the transport simulator, run geochemical reactions, and return updated component concentrations to the transport simulator. The reaction capabilities are a complete implementation of the reaction capabilities of PHREEQC. In each cell, the reaction module maintains the composition of all of the reactants, which may include minerals, exchangers, surface complexers, gas phases, solid solutions, and user-defined kinetic reactants. PhreeqcRM assigns initial and boundary conditions for model cells based on standard PHREEQC input definitions (files or strings) of chemical compositions of solutions and reactants. Additional PhreeqcRM capabilities include methods to eliminate reaction calculations for inactive parts of a model domain, transfer concentrations and other model properties, and retrieve selected results. The module demonstrates good scalability for parallel processing by using multiprocessing with MPI (Message Passing Interface) on distributed memory systems, and limited scalability using multithreading with OpenMP on shared memory systems. PhreeqcRM is written in C++, but interfaces allow methods to be called from C or Fortran.

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