README.md

CVsim

Semi-analytical method¹ for simulating cyclic voltammograms on a disk macroelectrode, using a semiintegration algorithm. In the limit of infinitely small potential steps, this algorithm is an exact solution. Due to the precision of standard potentiostats simulations using potential steps of 1-5 mV typically provide a reasonable accuracy-computing time trade-off, where accuracy sanity checks (e.g. Randles-Sevcik relationship for E_r and E_q mechanisms) have been performed.

Files

1. one_electron_CV.py provides the OneElectronCV class for the E_r , E_q , and E_qC schemes
2. two_electron_CV.py provides the TwoElectronCV class for the E_qE_q , and square schemes
3. test_plots_fits.py provides quick examples of a) calling the OneElectronCV or TwoElectronCV class to simulate and plot mechanistic schemes, and b) fitting real/simulated data (likely a few ways to do this, some more forgiving than others)
4. one_electron_multiscan.py provides the OneElectronCV_multi class which enables multiple-scan simulation (pseudo steady state) of schemes contained in OneElectronCV

Input Parameter Units

• E_start/E_switch/E^o = V
• Scanrate = V/s
• Potential Step = mV
• Active species concentration = mM (mol/m³)
• Diffusion coefficients = cm²/s
• Disk radius = mm
• Temperature = K

and if needed

• Standard rate constant, k_o = cm/s
• 1^st order chemical rate constants (k_forward, k_backward) = s^-1
• Scans = integer number of full CV scans desired

[1] Oldham, K. B.; Myland, J. C. Modelling cyclic voltammetry without digital simulation, Electrochimica Acta, 56, 2011, 10612-10625.

*The schemes for CE_r , catalytic C'E_q , and E_rCE_r are currently in development