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firecat's Introduction

FireCat

DOI

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.

Getting started

Please install the open-source finite element library Firedrake.

Within the firedrake venv, install EchemFEM and this fork of CatMAP.

In order to run the 2D examples, GMSH is needed to the create the .msh mesh files from the given .geo files.

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