A numerical framework for diffusion-controlled bimolecular-reactive systems to enforce maximum principles and non-negative constraint

TL;DR

This paper introduces a new computational framework for diffusive-reactive systems that guarantees non-negative concentrations and adherence to maximum principles, improving physical realism and numerical robustness on general grids.

Contribution

The novel framework employs invariants and a non-negative tensorial diffusion solver to ensure physically meaningful solutions in bimolecular reactive systems.

Findings

The framework guarantees non-negative concentrations.

It outperforms standard Galerkin formulations in accuracy.

Numerical examples demonstrate robustness and convergence.

Abstract

We present a novel computational framework for diffusive-reactive systems that satisfies the non-negative constraint and maximum principles on general computational grids. The governing equations for the concentration of reactants and product are written in terms of tensorial diffusion-reaction equations. % We restrict our studies to fast irreversible bimolecular reactions. If one assumes that the reaction is diffusion-limited and all chemical species have the same diffusion coefficient, one can employ a linear transformation to rewrite the governing equations in terms of invariants, which are unaffected by the reaction. This results in two uncoupled tensorial diffusion equations in terms of these invariants, which are solved using a novel non-negative solver for tensorial diffusion-type equations. The concentrations of the reactants and the product are then calculated from invariants using algebraic manipulations. The novel aspect of the proposed computational framework is that it will always produce physically meaningful non-negative values for the concentrations of all chemical species. Several representative numerical examples are presented to illustrate the robustness, convergence, and the numerical performance of the proposed computational framework. We will also compare the proposed framework with other popular formulations. In particular, we will show that the Galerkin formulation (which is the standard single-field formulation) does not produce reliable solutions, and the reason can be attributed to the fact that the single-field formulation does not guarantee non-negative solutions. We will also show that the clipping procedure (which produces non-negative solutions but is considered as a variational crime) does not give accurate results when compared with the proposed computational framework.