Department of Computer and Information Sciences
Department of Materials Science and Engineering
University of Delaware
This capsule contains the analysis scripts for numerical simulations of hierarchical porous electrodes with tailored anisotropic structure. We performed COMSOL(R) simulations of four model electrodes with a columnar structure of the active material with interleaved electrolyte channels. The analysis includes plots of the areal capacity and specific energy as a function of charge rate and electrode thickness.
The code contained in this capsule is released under the terms of the BSD-3-Clause license. The data contained in this capsule is released under the Creative Commons Attribution-NonCommercial-ShareAlike (CC BY-NC-SA) license. Please refer to the LICENSE files for specific provisions of the licenses.
The analysis is described in the Jupyter notebook code/hierarchical_porous_electrodes.ipynb. This notebook is executed during a "Reproducible Run" and generates the figures in the results folder. The notebook can also be launched in a Cloud Workstation for further exploration.
The directories in this capsule are organized as follows:
code/contains the notebook and execution scriptsdata/contains the post-processed data from COMSOL(R) simulations
The following Python packages are imported in the notebook:
- Pandas
- NumPy
- Matplotlib
- openpyxl (dependency)
These packages are provisioned through conda – see the Dockerfile for the versions used in this capsule.
Hierarchical porous microstructures are promising candidates for lithium battery electrodes that maintain capacity and specific energy at high charging and discharging rates. The electrolyte channels embedded in these structures facilitate Li transport throughout the active material such that the accessible capacity is enhanced. We performed numerical simulations of the discharge process for four modeled electrode structures in order to investigate the impact of the size of electrolyte channels on the electrochemical performance. The results show that the size ratio of the electrolyte channels and active materials columns determines the discharge characteristics of hierarchical porous electrodes. Depending on the size ratio, electrodes discharge from the separator side and the current collector simultaneously which can enhance the accessible capacity and specific energy. The results from our simulations can aid in designing tailored hierarchical porous electrode structures for fabrication of electrodes with enhanced capacity and rate capability.
- Sarker, D., Bordia, R.K., Schiller, U.D., "Modeling Hierarchical Porous Electrodes with Tailored Anisotropic Structure," submitted (2025)