2018-Sustainable Industrial Processing Summit
SIPS2018 Volume 2. Amatore Intl. Symp. / on Electrochemistry for Sustainable Development

Editors:F. Kongoli, H. Inufasa, M. G. Boutelle , R. Compton, J.-M. Dubois, F. Murad
Publisher:Flogen Star OUTREACH
Publication Year:2018
Pages:216 pages
ISBN:978-1-987820-84-3
ISSN:2291-1227 (Metals and Materials Processing in a Clean Environment Series)
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    KISSA, a Software for Fast and Accurate Simulation of Complex Electrochemical Problems

    Irina Svir1; Alexander Oleinick2; Oleksiy Klymenko3; Christian Amatore4;
    1ECOLE NORMALE SUPERIEURE, DEPARTMENT CHEMISTRY, PARIS, France; 2CNRS-ENS-SU UMR 8640 PASTEUR, CNRS, Paris, France; 3UNIVERSITY OF SURREY, Farnham, United Kingdom; 4CNRS & PSL, FRENCH ACADEMY OF SCIENCES, Paris, France;
    Type of Paper: Regular
    Id Paper: 23
    Topic: 47

    Abstract:

    KISSA, the software developed in our group, provides a general framework to analyze and rationalize 1D- and 2D-electrochemical problems of any complexity within a user-friendly environment. Results are obtained without any intervention of user into numerical part except for defining the sought reaction mechanism using classical chemical formulations and initial values of the initial concertation, expected and equilibrium rate constants, diffusion coefficients, etc. [1]. The accuracy of the numerical solution is guaranteed in KISSA through performing calculations using non-uniform time grids and adaptive space grids. The latter one was constructed on the basis of specific kinetic criteria (rather than on a gradient-based one as in other programs). This offers a built-in automatic high dynamic resolution at moving acute reaction fronts which are readily detected and tracked by the program.
    The efficiency of this strategy was proven by addressing such sophisticated problems as i) simulation of reaction mechanisms leading to the emission of electrochemiluminescence (ECL) [2, 3] and ii) solution of electrocatalytic problems involving the reactive dynamic adsorption steps [4, 5], etc.

    Keywords:

    Activation of small inert molecules; Bioelectrochemistry; Electroanalysis; Electrochemical luminescence (ECL); Electrochemistry; Electron transfer kinetics; Fast-scan voltammetry; Molecular electrochemistry; Physical electrochemistry; Surface reaction mechanisms;

    References:

    [1] KISSAgroup: http://kissagroup.com/
    [2] O.V. Klymenko, I. Svir, C. Amatore, ChemPhysChem 14(2013) 2237-2250.
    [3] I. Svir, A. Oleinick, O.V. Klymenko, C. Amatore, ChemElectroChem 2(2015) 811-818.
    [4] O.V. Klymenko, O. Buriez, E. Labbe, D.P. Zhan, S. Rondinini, Z.Q. Tian, I Svir, C. Amatore, ChemElectroChem 1(2014) 227-240.
    [5] O.V. Klymenko, I. Svir, C. Amatore. Mol. Phys. 112 (2014) 1273-1283.

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    Cite this article as:

    Svir I, Oleinick A, Klymenko O, Amatore C. (2018). KISSA, a Software for Fast and Accurate Simulation of Complex Electrochemical Problems. In F. Kongoli, H. Inufasa, M. G. Boutelle , R. Compton, J.-M. Dubois, F. Murad (Eds.), Sustainable Industrial Processing Summit SIPS2018 Volume 2. Amatore Intl. Symp. / on Electrochemistry for Sustainable Development (pp. 179-188). Montreal, Canada: FLOGEN Star Outreach