ELSIM - PROBLEM-SOLVING ENVIRONMENT FOR ELECTROCHEMICAL KINETIC SIMULATIONS - VERSION-3.0 SOLUTION OF GOVERNING EQUATIONS ASSOCIATED WITH INTERFACIAL SPECIES, INDEPENDENT OF SPATIAL COORDINATES OR IN ONE-DIMENSIONAL SPACE GEOMETRY

A third version of the program ELSIM (for IBM compatible PCs) for the simulation of electrochemical transient methods has been elaborated up on. The program has been equipped with numerical algorithms that allow solution of kinetic problems characterized by the presence of interfa cial species. Problems of this kind play an important role in electroc hemical kinetic studies, among others in connection with electrocataly sis, modified electrodes or oscillatory systems. The user-written gove rning equations may take the form of differential-algebraic equations (for the concentrations of interfacial species) independent of spatial coordinates, or partial differential equations (for the concentration s of bulk species) in one-dimensional space geometry, coupled with dif ferential-algebraic equations. Problem formulation has also been facil itated by the inclusion of a reaction compiler, which automatically ge nerates the text of the above governing equations for user-written rea ction mechanisms. Other new features include an option for the least-s quares fitting of simulated transients to experimental curves, a hyper text help facility, and enhanced performance owing to the revised form ula translation based on the three-address internal code generation, a nd on automatic differentiation. Copyright (C) 1996 Elsevier Science L td