https://github.com/llnl/firecat

FireCat
https://github.com/llnl/firecat

application electrochemistry finite-element-methods microkinetics multiscale-simulation python simulation

Last synced: about 1 month ago
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FireCat

• Host: GitHub
• URL: https://github.com/llnl/firecat
• Owner: LLNL
• License: mit
• Created: 2023-08-17T23:20:44.000Z (over 1 year ago)
• Default Branch: main
• Last Pushed: 2024-02-15T22:43:24.000Z (10 months ago)
• Last Synced: 2024-06-15T00:02:48.202Z (6 months ago)
• Topics: application, electrochemistry, finite-element-methods, microkinetics, multiscale-simulation, python, simulation
• Language: Jupyter Notebook
• Homepage:
• Size: 6.65 MB
• Stars: 3
• Watchers: 3
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • Contributing: CONTRIBUTING.md
  • License: LICENSE
  • Code of conduct: CODE_OF_CONDUCT.md

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README

        
# FireCat

[![DOI](https://zenodo.org/badge/679916980.svg)](https://zenodo.org/badge/latestdoi/679916980)

FireCat performs multiscale simulations by coupling ab initio microkinetic simulations from CatMAP with two-dimensional continuum transport simulations from EchemFEM (Firedrake). This coupling is performed in an iterative fashion. The examples provided here are specific to electrochemical CO2 reduction to CO on Au electrodes, producing the results in [Govindarajan et al.](https://doi.org/10.1103/PRXEnergy.2.033010)

## Getting started

Please install the open-source finite element library [Firedrake](https://www.firedrakeproject.org/download.html).

Within the firedrake venv, install [EchemFEM](https://github.com/LLNL/echemfem) and this [fork of CatMAP](https://github.com/sringe/catmap-1).

In order to run the 2D examples, [GMSH](https://gmsh.info) is needed to the create the `.msh` mesh files from the given `.geo` files.