Use of Kissa Software for Accurate Simulation of Electrochemical Problems of Any Compexity

Tuesday, 3 October 2017
Prince George's Exhibit Hall D/E (Gaylord National Resort and Convention Center)
I. Svir, O. Klymenko, A. Oleinick, and C. A. Amatore (Ecole Normale Superieure & CNRS)
KISSA-software (for 1D and 2D electrode geometry) developed in our group, provides a general framework to treat electrochemical problems (by providing mechanism, rate constant, diffusion coefficients etc.) of any complexity in a user-friendly environment and returns the simulations results without any intervention into numerical part from the user side [1]. The accuracy of the numerical solution is guaranteed in KISSA by employment of a non-uniform and adaptive grid. The latter is constructed on the basis of a kinetic criterion (rather than on a gradient-based one as in other programs) and provides a high dynamic resolution at the acute reaction fronts which are automatically detected and followed by the program [2-5]. The efficiency of this strategy was proved by addressing such sophisticated problems as i) simulation of reaction mechanisms leading to the emission of electrochemiluminescence (ECL) and ii) including the reactive dynamic adsorption.

In this context considered ECL systems [6,7] are representative example of systems possessing extremely sharp reaction fronts since some reaction constants are close to the diffusion limit (either cation/anion radicals annihilation reactions or luminophor/co-reactant reaction). More precisely, for the ECL co-reactant system, such as alkyl amines / transition metal(II) complexes, it was shown via simulations with KISSA that changes in ECL intensities emitted by these systems are much more dependent on the relative diffusivities of the two co-reactants than on the range of thermodynamic and kinetic rate constants that are possible to explore and vary.

Second example is the competitive reactive adsorption is also involved as an important class of problems covered by KISSA [8-10].

A couple examples of real data imported to KISSA for comparison to simulations for elucidation of mechanism and determination of the parameters are presented. References:

  1.  KISSA-group: http://kissagroup.com/
  2. C. Amatore, O. Klymenko, I. Svir, Electrochem. Commun., 12, 1170-1173 (2010).
  3. C. Amatore, O. Klymenko, I. Svir, Electrochem. Commun., 12, 1165-1169 (2010).
  4. O. V. Klymenko, I. Svir, A. I. Oleinick, C. Amatore, ChemPhysChem, 13, 845-859 (2012).
  5. C. Amatore, O. Klymenko, I. Svir, Anal. Chem., 84, 2792-2798 (2012).
  6. O.V. Klymenko, I. Svir, C. Amatore, ChemPhysChem, 14, 2237-2250 (2013).
  7. I. Svir, A. Oleinick, O.V. Klymenko, C. Amatore, ChemElectroChem, 2, 811-818 (2015).
  8. O. V. Klymenko, I. Svir, C. Amatore, J. Electroanal. Chem., 688, 320-327 (2013).
  9. O.V. Klymenko, O. Buriez, E. Labbé, D. Zhan, S. Rondinini, Z. Tian, I. Svir, C. Amatore, ChemElectroChem, 1, 227-240 (2014).
  10. O. Klymenko, I. Svir, C. Amatore, Mol. Phys., 112, 1273-1283 (2014).