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

K. B. Nakshatrala, M. K. Mudunuru, A. J. Valocchi

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish (US)
Pages (from-to)278-307
Number of pages30
JournalJournal of Computational Physics
Volume253
DOIs
StatePublished - 2013

Keywords

  • Anisotropic diffusion
  • Convex programming
  • Fast bimolecular reactions
  • Maximum principles
  • Non-negative constraint
  • Rigid porous media
  • Semilinear partial differential equations
  • Theory of interacting continua

ASJC Scopus subject areas

  • Numerical Analysis
  • Modeling and Simulation
  • Physics and Astronomy (miscellaneous)
  • Physics and Astronomy(all)
  • Computer Science Applications
  • Computational Mathematics
  • Applied Mathematics

Fingerprint Dive into the research topics of 'A numerical framework for diffusion-controlled bimolecular-reactive systems to enforce maximum principles and the non-negative constraint'. Together they form a unique fingerprint.

Cite this