SIMULATION OF COMPLEX ELECTROCHEMICAL REACTION SYSTEMS

A general algorithm for the simulation of complex electrochemical reaction schemes is presented. This approach makes use of the Structural Analysis of Multicomponent Reaction Models developed by Sorensen and Stewart to construct a set of simultaneous algebraic and partial differential equations describing the system. The methodology is first applied to simple cases, to illustrate its major features, and later developed in the general framework of a generic electrochemical experiment by considering the interactions between an electrode and the adjacent liquid phase. Implementation of the Structural Analysis of Multicomponent Reaction Models is realized in the form of a general computer program capable of simulating a wide variety of mechanisms. There is no need to make modifications in the code to treat specific cases. Homogeneous and heterogeneous reactions, adsorption steps, and quasi-reversible electron-transfer steps are among the features considered by the methodology developed in this work. Examples are given of the program's utility in analyzing data from linear-sweep-voltammetry experiments.