FreeSim

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

• A + e- ⇌ B, simple one electron reduction

• 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， Aabs + e ⇌ Babs, one electron reduction with adsorbed species, adsorption described with Langmuir Isotherm theory

Most of the mechanisms support Butler-Volmer, Nernst and asymmetric Marcus-Hush kinetics. Radial and linear diffusions are also supported in most mechanisms. Prequilibrium of species is supported in CE and dissociative CE reactions. Semi-infinite and thin-layer boundary conditions are supported.

Chronoamperometry of most mechanisms is supported.