Electrochemistry

The electrochemistry module provides three components for preparing atomistic configurations usually encountered in the context of soluted electrolytes.

• One-dimensional Poisson-Nernst-Planck systems
  • The inert electrode
    • Preparations
    • Solving with Dirichlet and zero flux boundary conditions
    • Validation: Analytical half-space solution vs. numerical finite-interval PNP system
  • The electrochemical cell
    • Solving with Dirichlet and zero flux boundary conditions
    • Visualization
• From continuous double layer theory to discrete coordinate sets
  • Poisson-Nernst-Planck-System with Stern layer boundary conditions
  • Solving with Robin and zero flux boundary conditions
  • Visualization
  • Sampling from continuous distributions
  • Coordinates export
  • References
• Poisson-Nernst-Planck systems by finite element method
  • Agreement of solvers for moderate boundary conditions
  • Convergence issues for extreme nonlinearities
• Steric correction
  • Step 1: generating continuous concentration distributions
  • Step 2: sampling from distributions
  • Step 3: enforcing steric radii
    • Inspect the initial coordinate sample
    • Apply the steric correction
    • Visualize the applied corrections
    • Export initial and steric configurations
  • References

Acknowledgements

We thank Lukas Elflein for supporting the development of matscipy.electrochemistry and the according example notebooks, Christian Seidl for early experimentation with the module’s functionality, Andreas Greiner for discussions and inspirations on solving transport problems with controlled-volume and finte-elements methods, as well as Meng Yonggang and Zhang Jun for posing an interesting tribological problem that sparked the development of this module initially.