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 = Bīŧ Aabs + e = Babs, one eletctron reduction with adsorbed species, adsorption described with Langmuir Isotherm theory
Most of the mechanism support Butler-Volmer, Nernst and asymmetric Marcus-Hush kinetics. Radial and linear diffusions are also supported in most mechanisms. Prequilibrium of species are supported in CE and dissociative CE reactions. Semi-infinite and thin-layer boundary conditions are supported.
Chronoamperometry of most mechanisms are supported.
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
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!
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 try their best to respond to any bugs as soon as possible. Thanks for your understanding.