PoreChem – Simulation of Reactive Material Transport in Porous Media

Reactive mass transport of dissolved species is highly relevant in many processes in the environment and industry. Functionalized filter membranes are examples of these, the absorption of dissolved reactive chemicals in rocks or nanoporous reactors are others. In order to study these processes and the optimization thereof in the industrial sector it is required to have information about the time dependent behavior of the reactive mass transport on the pore-scale.

To this end we developed PoreChem, a new, sophisticated software package, by means of which it is possible to simulate three-dimensional flow, mass transport and reactions of chemically reactive dissolved species in porous media.

In a first step the fluid flow through a porous medium can be simulated with PoreChem resulting in a pressure and velocity field. The transport of dissolved materials by diffusion or advection in the pore space will then be computed on the velocity field. Different reaction kinetics between the species can be considered at the same time during the simulation. These reactions can take place both within the fluid volume as well as on the surface of the porous medium.

On this graph, the velocity distribution is color-coded for a fluid in the pore space of a microfiltration membrane.
© Fraunhofer ITWM
Distribution of velocity in the pore space of a microfiltration membrane
Here, the spatial distribution of a contaminant in the pore space is shown in a resolved geometry.
© Fraunhofer ITWM
Distribution of a pollutant in the pore space of a microfiltration membrane

Porechem Allows the Direct Numerical Simulation Of:

  • velocity distribution in the pore space of a resolved geometry of a microfiltration membrane
  • flow of a fluid (either compressible and incompressible) through porous media;
  • transport of solute species though diffusive and advective transport in the pore space;
  • reactions in the fluid of different particle types on the porosity scale;
  • surface reactions, with several different possible reaction kinetics;
  • coupling of the mass deposition to the fluid flow within porous media.

With PoreChem’s highly optimized solver, users can perform numerical simulations directly on images from microimaging techniques - such as µCT - or in a virtual computational domain generated within our partner software tool GeoDict.


PoreChem Can Additionally Compute a Number of Important Quantities, Including:

  • adsorped masses and fluid concentrations as a function of time;
  • the efficiency of functionalized membranes;
  • break through curves of contaminants.

Therefore, PoreChem can be used to numerically simulate expected experimental results in a number of different setups. This reduces the need for expensive and time consuming experiments. Furthermore, it can be used to optimize the experimental setup, like the pore morphology in filtration applications.