breaklien/freesim

An Open-Source Electrochemical Reaction Simulator

FreeSim

An Open-Source Electrochemical Reaction Simulator

FreeSim is a free simultor for electrochemical reaction by Haotian Chen and Professor Richard Compton at University of Oxford. We have now implemented 7 mechanisms, including:

• A + e = B, simple one electron reuduction
• Stochastic A + e = B, stochastic one electron reduction using random walk algorithm
• A + e = B, B + e = C, two electron reduction
• A + e = B, B + B = C, EC2 reaction
• A + e = B, B = C, EC reaction
• X = A, A + e = B, CE reaction
• X = A + C, A + e = B, dissociative CE reaction
• A + e = B， A_abs + e = B_abs, one eletctron reduction with adsorbed species, adsorption described with Langmuir Isotherm theory

Most of the mechanism support Butler-Volmer and Nernst kinetics. Radial and linear diffusions are also supported in most mechanisms. Prequilibrium of species are supported in CE and dissociative CE reactions.

Chronoamperometry of most mechanisms are supported.

Simulation now also supports semi-infinite vs. finite element simulation.

Installs

A few common packages including PyQt5, pyqtgraph, Sympy, Numpy and Pandas are required to be installed. Python version 3.6 and above is recommended

$ pip install PyQt5
$ pip install pyqtgraph
$ pip install sympy
$ pip install numpy
$ pip install pandas
$ pip install scipy

The packages can also be installed using the requirement.txt

$ pip install -r requirement.txt

To run,

$ python MainWindow.py

Future plans

The authors may include 2-D simulation of a microdisc elelctrode. You may also leave your preferred mechanism in the discussion forum and we will try our best to consider that!

Disclaimers

Since the software is offered free of charge under GNU public license, we do not offer gurantees on the results of simulations and offer absolute no warranties to the software. The authors would also try their best to correct any bugs as soon as possible. Thanks for your understanding.