EchemScripts

Collection of python scripts to simulate electrochemical problems, some of these are (or will be) used in Soft Potato. The current is approximated with three points, as opposed to the generally used 2-point approximation.

Assumptions

• Cyclic voltammetry (chronoamperometry can be simulated by using the appropriate function from waveforms.py)
• Butler-Volmer kinetics
• Oxidation: only R present at t = 0 unless otherwise stated

Requirements

• Python 3
• Numpy
• Scipy
• Matplotlib

My setup

• Operating system: Manjaro
• CPU: Intel i5-8265U (8) @ 3.900GHz
• Mem: 8 GB

List of scripts

General

• waveforms.py: functions to generate potential waveforms (potential sweep, potential step, current step)
• plots.py: functions for easy plotting

Electrochemistry simulations

• Explicit finite differences:
  • FD-E.py: Simulates an E mechanism with finite differences with only R in solution
  • FD-E_OR.py: Simulates an E mechanism with finite differences with O and R in solution
  • FD-ECIrrev_ORY.py: Simulates an EC mechanism with finite differences with O and R in solution
• Runge-Kutta 4:
  • RK4-E.py: Simulates an E mechanism with Runge-Kutta 4 with only R in solution. Optimized with linear algebra.
  • RK4-E_OR.py: Simulates an E mechanism with Runge-Kutta 4 with O and R in solution. Optimized with linear algebra.
  • RK4-EC.py: Simulates an EC mechanism with Runge-Kutta 4 with O and R in solution.
• Backwards implicit method:
  • BI-ads.py: Surface bound species
  • BI-ads_RandCirc.py: Surface bound species with the Randles circuit
  • BI-E_RandCirc.py: Solves the Randles circuit for an E mechanism
• Solvers:
  • ODEsol-E.py: Simulates an E mechanism using scipy.integrate.solve_ivp.
  • BI_banded-E.py: Simulates an E mechanism with scipy.linalg.solve_banded()
  • BI_banded-E_RandCirc.py: Solves the Randles circuit for an E mechanism with scipy.linalg.solve_banded()