A METHOD-ORIENTED APPROACH TO THE FORMULATION OF ALGORITHMS FOR ELECTROCHEMICAL KINETIC SIMULATIONS

By treating equations which describe electrochemical kinetic initial and boundary value problems as text input data for a special formula translator, flexible algorithms for electrode kinetic digital simulations can be constructed. An algorithm, once formulated for a given simulation method, can be used without any modifications to solve many different kinetic problems, including those which have never been studied or anticipated. The computational effort always follows dynamically requirements resulting from the complexity of the problems. The principles of this methodology are presented and illustrated, using examples of the classic explicit and Crank-Nicolson methods. A relevant simulation program has been elaborated and its efficiency is compared with the traditional algorithms for the case of linear potential scan voltammetry and a catalytic mechanism.