MultiComponentReactiveMixtureProject

Project package for the implementation of a model for heat and multi-component, reactive gas phase transport in porous media in Julia. The model is presented in https://doi.org/10.1016/j.cej.2025.162027.

The model is applied to the simulation of a photo-thermal catalytic reactor. Concentrated solar irradiation is used to supply heat input into the reactor to drive endothermal chemical reactions. The reactor utilizes a catalyst coated porous material which is directly irradiated and through which the reactive gas mixture passes. A 3D (square prismatic) domain of porous material is modelled.

The simulation utilizes the finite volume method as implemented in the VoronoiFVM.jl package.

In order to use it, check out the package with git:

git clone https://github.com/DavidBrust/MultiComponentReactiveMixtureProject

After checking out or updating, run from the project root directory:

$ julia --project -e "using Pkg; Pkg.instantiate()"

Computational notebooks based on the Pluto.jl package are used to illustrate this package's functionality, located in the notebooks subfolder.

Notebooks

• LoschmidtTernary.jl: simulation of diffusion in ternary gas mixture (verification of isothermal model)
• Thermodiffusion.jl: demonstration of thermodiffusion (reproduces figures shown in the article)
• Uphill_Diff1D.jl: illustration of transport against a concentration gradient (convection driven) in isothermal conditions
• Residual_MoleFrac1D.jl: investigation of grid refinement on residual molar fractions
• PTReactorDemo.jl: application to photo-thermal reactor in 2D and 3D geometry and non-isothermal conditions

Examples shown in the article

Running the following files allows reproducing the figures shown in the article:

• scripts/PTR3D.jl: script for 3D Photo-thermal reactor simulation with data export for plot (Figure 5, Section 4.1)
• Thermodiffusion.jl: Pluto notebook demonstrating thermodiffusion, export plot (Figure 8, Section 4.2)

To run the script PTR3D.jl, run from the Julia REPL in the project root:

include("scripts/PTR3D.jl")
PTR3D.run()

The script will run the simulation and will export the solution in VTK format to a new folder for plotting with ParaView. Use the provided ParaView state file data/PTR3D.pvsm to reproduce Figure 5 in Section 4.1.

This project has received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement No 862453.

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