A REACTION COMPILER FOR ELECTROCHEMICAL KINETICS

A computer code serving for an automatic translation of user-written s ource texts of electrochemical reaction mechanisms into corresponding target texts of mathematical equations that govern the kinetics of ele ctrochemical systems under transient conditions is reported. The rules of the language enabling symbolic specification of the reaction mecha nisms, the compiler options, and conventions regarding the target form ulae are outlined and illustrated by examples. A considerable diversit y of reaction mechanisms involving equilibrium, non-equilibrium revers ible or irreversible reactions that can be electrochemical, heterogene ous non-electrochemical or homogeneous, is permitted. The reactions ma y involve bulk species (distributed in the electrolyte volume) and int erfacial species (localized at the electrodes) of variable or constant concentrations, and electrons. The transient conditions may correspon d to a number of electrochemical techniques, including potential-step method, linear potential scan voltammetry and chronopotentiometry. For kinetic problems in one-dimensional space geometry the generated gove rning equations take the general form of the reaction-advection-diffus ion partial differential equations for the concentrations of bulk spec ies (with initial and boundary conditions), optionally coupled with al gebraic, ordinary differential or differential-algebraic equations for the concentrations of interfacial species. The governing equations ca n be obtained in the form of ELSIM problem definitions, enabling furth er solution by means of this simulation program. Copyright (C) 1996 El sevier Science Ltd