Transport of heat and mass for reactive gas mixtures in porous media: Modeling and application

We present a modeling framework for multi-component, reactive gas mixtures and heat transport in porous media based on the Maxwell-Stefan and Darcy equations for multi-component diffusion and forced, viscous flow through porous media. Analysis of the model equations reveals thermodynamic consistency and uniqueness of steady states, while their mathematical structure facilitates discretization via the Finite-Volume approach resulting in an open-source based implementation of the modeling framework in Julia. The model allows imposing boundary conditions that accurately reflect the conditions prevailing in a photo-thermal chemical reactor that is subsequently introduced as a case study for the modeling framework. Comparison of numerical with experimental results reveals good agreement. Improvement options for the physical reactor are derived from simulation results demonstrating the practical utility of the modeling framework. Additionally, the framework is used for the simulation of thermodiffusion in a ternary gas mixture and has been verified with published numerical results with very good agreement.