Fraunhofer Institute for Industrial Mathematics ITWM
Fraunhofer Institute for Industrial Mathematics ITWM
Simulation mit PoreChem.
© Fraunhofer ITWM
Simulation mit PoreChem. Die Software simuliert den Fluss, Transport und Reaktionen chemisch reaktiver gelöster Stoffe in aufgelösten porösen Medien.

© Fraunhofer ITWM

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.

Geschwindigkeitsverteilung im Porenraum
© Fraunhofer ITWM
On this graph, the velocity distribution is color-coded for a fluid in the pore space of a microfiltration membrane.

PoreChem enables direct numerical simulations of:

  • velocity distributions in the pore spaces of the resolved geometries of microfiltration membranes
  • the flow of a fluid (compressible or incompressible) through a porous medium on 3D images
  • the transport of solutes by diffusion or advection in the pore space
  • the reactions of different particle types in the fluid on the pore scale
  • surface reactions with several different reaction kinetics
  • the coupling of mass accumulation to flow in porous media
Verteilung eines Schadstoffes im Porenraum in einer aufgelösten Geometrie.
© Fraunhofer ITWM
Here, the spatial distribution of a contaminant in the pore space is shown in a resolved geometry.

With PoreChem's highly optimized solver, numerical simulations are performed directly on volumetric images from microimaging techniques - such as µCT - or on virtual domains generated with our partner software GeoDict.

 

In addition, PoreChem calculates several important quantities, such as:

  • absorbed mass and concentration in the fluid as a function of time
  • the efficiency of functionalized membranes
  • breakthrough curves of contaminants

Thus, PoreChem can numerically simulate expected experimental results for many different physical problems. This reduces the need for expensive and time-consuming experiments. It can also be used to optimize the experimental setup, such as pore morphology in filter applications.

Related Links: