KISSA^© — software for simulation of electrochemical reaction mechanisms of any complexity

KISSA^© [1-5] is designed for automatic simulation of electrochemical reaction mechanisms of any complexity involving  any number of reactants and elementary (electro)chemical steps yielding following computational results:

• electrochemical currents (CV, LSV, chronoamperometry, double potential step, etc.)
• concentration distributions of all species
• surface coverage of adsorbed species [5, 6]
• intensity of electrochemiluminescence (ECL) emission

Physicochemical Models solved by KISSA^© may include

• heterogeneous electron transfer (ET) steps
• homogeneous chemical reactions of any order (including those leading to ECL)
• kinetically controlled adsorption-desorption [5, 6]
• reactions in the adsorbed state and between adsorbed and solution species [5, 6]
• natural convection limiting the extent of the diffusion layer [4]
• system pre‐equilibration that takes into account finite duration of the pre‐equilibration period and finite reaction rates [4]; this yields realistic and consistent initial conditions at the beginning of the voltammetric scan unlike thermodynamic pre‐equilibration throughout the solution volume as implemented in DigiSim^®

The Computational Strategy of KISSA^© includes

• a novel algorithm for automatic adaptation of the computational grid using a kinetic criterion for cases of fast homogeneous kinetics (and possibly travelling reaction fronts) [1‐6]
• use of conformal or quasi‐conformal coordinate transforms for adequate tracking of diffusional propagation and resolution of edge effects at microelectrodes [3, 7, 8]

Program Interface offers

• convenient entry of a reaction mechanism and parameters
• graphical output of computed currents, concentration distributions, surface coverages and ECL intensity
• export of simulation results into a file
• import of experimental electrochemical currents for comparison with simulation
• printing of all graphics

There are two different programs:

• KISSA-1D for simulating one-dimensional problems at planar, (hemi)sphere or (hemi)cylinder electrode geometries
• KISSA-2D for simulating two-dimensional problems at disk or band electrode geometries

Please address any queries to: