A reduction scheme for coupled multicomponent transport‐reaction problems in porous media: Generalization to problems with heterogeneous equilibrium reactions

Abstract

In this article a systematic approach for the efficient computation of the transport and reaction of a multispecies, multireaction system is proposed. The objective of this approach is to reformulate the given system of differential or differential‐algebraic equations in such a way that the couplings and the nonlinearities are concentrated in a reduced number of equations (if compared to the original formulation), while some linear equations decouple from the system. The resulting system is handled in the spirit of a global implicit approach (“one step method”) avoiding operator splitting techniques. The reduction of the problem size proposed in this article helps to limit the large computational costs of numerical simulations for such problems. The reduction mechanism is a generalization of the method proposed in a previous paper. Now, problems with mixed mobile/immobile species, homogeneous/heterogeneous kinetic/equilibrium reactions are considered, while the previous publication was restricted to problems without heterogeneous equilibrium reactions (such as equilibrium sorption). An application of the reduction mechanism to an example problem is given in order to investigate the reduction of the number of coupled nonlinear equations and to compare it to other methods.