Quasichemical Models of Multicomponent Nonlinear Diffusion

TL;DR

This paper introduces a systematic approach to nonlinear multicomponent diffusion modeling using reaction mechanisms inspired by chemical kinetics, integrating thermodynamic principles and providing tools for analysis and simulation.

Contribution

It extends chemical kinetics concepts to multicomponent diffusion, establishing a thermodynamic framework and conditions for kinetic laws, with a cell-jump formalism for numerical simulation.

Findings

Developed a reaction mechanism-based approach for nonlinear diffusion.

Proved thermodynamic restrictions on kinetic laws.

Introduced cell-jump formalism for simulations.

Abstract

Diffusion preserves the positivity of concentrations, therefore, multicomponent diffusion should be nonlinear if there exist non-diagonal terms. The vast variety of nonlinear multicomponent diffusion equations should be ordered and special tools are needed to provide the systematic construction of the nonlinear diffusion equations for multicomponent mixtures with significant interaction between components. We develop an approach to nonlinear multicomponent diffusion based on the idea of the reaction mechanism borrowed from chemical kinetics. Chemical kinetics gave rise to very seminal tools for the modeling of processes. This is the stoichiometric algebra supplemented by the simple kinetic law. The results of this invention are now applied in many areas of science, from particle physics to sociology. In our work we extend the area of applications onto nonlinear multicomponent diffusion. We demonstrate, how the mechanism based approach to multicomponent diffusion can be included into the general thermodynamic framework, and prove the corresponding dissipation inequalities. To satisfy thermodynamic restrictions, the kinetic law of an elementary process cannot have an arbitrary form. For the general kinetic law (the generalized Mass Action Law), additional conditions are proved. The cell--jump formalism gives an intuitively clear representation of the elementary transport processes and, at the same time, produces kinetic finite elements, a tool for numerical simulation.