SIMULATION OF COMPLEX ELECTROCHEMICAL REACTION SYSTEMS

A general algorithm for the simulation of complex electrochemical reac tion schemes is presented. This approach makes use of the Structural A nalysis of Multicomponent Reaction Models developed by Sorensen and St ewart to construct a set of simultaneous algebraic and partial differe ntial equations describing the system. The methodology is first applie d to simple cases, to illustrate its major features, and later develop ed in the general framework of a generic electrochemical experiment by considering the interactions between an electrode and the adjacent li quid phase. Implementation of the Structural Analysis of Multicomponen t Reaction Models is realized in the form of a general computer progra m capable of simulating a wide variety of mechanisms. There is no need to make modifications in the code to treat specific cases. Homogeneou s and heterogeneous reactions, adsorption steps, and quasi-reversible electron-transfer steps are among the features considered by the metho dology developed in this work. Examples are given of the program's uti lity in analyzing data from linear-sweep-voltammetry experiments.