Modelling of multispecies reactive transport on pore-space images

We present a new model, named poreReact, to simulate multispecies reactive transport on pore space images. We solve the Navier–Stokes equations and the advection-diffusion equation for concentration on an unstructured grid using the finite volume method implemented in OpenFOAM. We couple it with the chemical model Reaktoro, which we use to calculate the chemical equilibrium of homogeneous reactions in each grid cell, considered as a completely mixed batch reactor. We validate the model against analytical solutions and experimental data, and investigate, for a range of Peclet numbers, the interplay between transport and reaction for multispecies reactive transport in a 3D bead pack where two streams of reactants at different pH are injected in parallel. We analyse the distribution of species and the rates of formation and consumption in the pore space and find that, despite the relative homogeneity of the bead pack and symmetry in injection conditions, the concentration fields of the products can be asymmetric because of the interplay between transport and chemical equilibrium. For different Peclet numbers, we calculate relative yields (the ratio between the observed change in concentration and the change that would be obtained if the reactants were completely mixed). We observe that lower Peclet numbers give rise to higher relative yields because of increased transverse mixing by diffusion. However, higher absolute yields are obtained at higher injection velocities because of the larger amount of matter available for reaction in a given time. Reaction is more favoured in the faster-flowing regions of the pore space. However, this effect is more marked for species for which advection is the dominant mechanism of transport to reactive sites, as opposed to diffusion-mediated reactions where the full velocity distribution is sampled before reaction occurs.