Reproducibility Repository for: Numerical Treatment of a Thermodynamically Consistent Electrolyte Model (B.Sc. Thesis - Jan Habscheid)

Thesis

This repository contains the code to reproduce the results presented in the bachelor thesis: Numerical Treatment of a Thermodynamically Consistent Electrolyte Model Find the thesis at: - Insert link to thesis

Abstract

• Insert Abstract from thesis

Installation

As a numerical solver, mainly FEniCSx was used and installed via conda. All the calculations were performed on a Linux machine. According to the documentation, everything should work well on macOS, but this was not tested. FEniCSx offers some beta versions for Windows support, but it is recommended to use WSL2 instead.

conda create --name fenicsx-env python=3.12.3 -y
conda activate fenicsx-env
conda install -c conda-forge fenics-dolfinx=0.8.0 mpich=4.2.1 pyvista=0.43.10 matplotlib=3.8.4 numpy=1.26.4 scipy=1.14.0 -y

Alternative installation

Use the "environment.yml" file to install all necessary environments

conda env create -f environment.yml

Usage

Find the visualizations from the thesis and some extra calculations in the "examples" folder. In the subfolder "ReproducableCode" is the code, to execute the calculations with some first visualizations. The subfolder "Data" stores the data for all the simulations in a *.npz file, which can be read with numpy np.load(file.npz). "Visualizations" creates the necessary figures from the thesis and stores them in *.svg format in "Figures".

In "src" there are the generic FEniCSx implementations, that were used to calculate the examples.

Contact

Author

• Jan Habscheid
• Jan.Habscheid@rwth-aachen.de

Supervisor

• Dr. Lambert Theissen
• ACoM - Applied and Computational Mathematics
• RWTH Aachen University
• theisen@acom.rwth-aachen.de

Supervisor

• Prof. Dr. Manuel Torrilhon
• ACoM - Applied and Computational Mathematics
• RWTH Aachen University
• mt@acom.rwth-aachen.de