aiida-seigrowth

A plugin to an external code which models the growth of the Solid Electrolyte Interface (SEI) across a graphitic anode over a series of charge cycles by coupling a Pseudo 2-Dimensional (P2D) Doyle-Fuller-Newman Li-ion battery modemodel with a Population Balance Model (PBM).

The external code receives as inputs: * ['Trajectory.pkl']: pickle format file obtained from Li-ion battery charge simulations by using the P2D Doyle-Fuller-Newman Model implemented in the open source python library PyBaMM; * ['Initial SEI Distribution.txt']: an initial SEI thickness distribution for all the considered anodic coordinates; * ['Parameters.txt']: the overall number of cycles and the kinetic parameters related to the SEI growth,

and provides with two categories of results: * ['Distributions']: a series of filedistrjk.dat text files, which represent the SEI thickness distribution at the j-th location at time k * ['Outputs']: a series of files resultpbk text files, which represent the average SEI thickness at every anodic location at time k.

Repository contents

• ExternalCode/: The main source code which solves the Population Balance Model
  • pb.py: external code to be plugged into Aiida via aiida-seigrowth
  • code.yml: to be used to configure the code into the computer Aiida is working at.
• aiida_seigrowth/: The main source code of the plugin package
  • calculations.py: A new PbeSeiCalculation CalcJob class
• docs/: Initial documentation including a user guide
• examples/: An example of how to submit a calculation using this plugin
• LICENSE: License for your plugin
• README.md: This file
• pyproject.toml: Minimum requirements for the build system to execute
• setup.py: Configuration to install the package aiida-seigrowth

Installation

• Before proceeding with the installation make sure that you have the right version of Pybamm installed correctly using the developer version following the istructions at the following link:

• Download the External Code folder and modify the script code.yml by inserting the absolute path to the script pb.py:

  ```

  label: "seigrowthPBM" description: "python script which models SEI growth by population balance modeling." inputplugin: "seigrowth.pbe" oncomputer: true remoteabspath: "/absolute/path/to/pb.py" computer: "" prepend_text: " "

  append_text: " "

  ```

• Include the code: verdi code setup --config code.yml

• Proceed to install via pip: pip install aiida-seigrowth==0.1.0 reentry scan verdi plugin list aiida.calculations The user should now see seigrowth.pbe under aiida.calculations

  Usage

To submit a calculation:

• Activate the PyBaMM environment $ source /absolute/path/to/PyBaMM/.tox/dev/bin/activate

• Prepare a P2D simulation via PyBaMM shell cd examples/Pybamm_Simulations python Pybamm_Use_Example.py

• Download the examples folder, with a subfolder named InputData with the aforementioned input data and a script named launch.py

• Proceed to run launch.py for the first demo: ``` cd examples verdi run launch.py

* Check the retrieved folder data and save them to a new directory verdi process list -a # check record of calculation verdi node repo dump [RemoteDataFolderNode] /abs/path/to/new/Folder

License

MIT

Contact

luca.banetta@polito.it

Acknowledgements

This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 957189. The project is part of BATTERY 2030+, the large-scale European research initiative for inventing the sustainable batteries of the future.