A reaction compiler for electrochemical kinetics

A computer code serving for an automatic translation of user-written source texts of electrochemical reaction mechanisms into corresponding target texts of mathematical equations that govern the kinetics of electrochemical systems under transient conditions is reported. The rules of the language enabling symbolic specification of the reaction mechanisms, the compiler options, and conventions regarding the target formulae are outlined and illustrated by examples. A considerable diversity of reaction mechanisms involving equilibrium, non-equilibrium reversible or irreversible reactions that can be electrochemical, heterogeneous non-electrochemical or homogeneous, is permitted. The reactions may involve bulk species (distributed in the electrolyte volume) and interfacial species (localized at the electrodes) of variable or constant concentrations, and electrons. The transient conditions may correspond 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 governing equations take the general form of the reaction-advection-diffusion partial differential equations for the concentrations of bulk species (with initial and boundary conditions), optionally coupled with algebraic, ordinary differential or differential-algebraic equations for the concentrations of interfacial species. The governing equations can be obtained in the form of ELSIM problem definitions, enabling further solution by means of this simulation program.