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.