Description
This article is from the Electrochemistry FAQ, by Zoltan Nagy nagy@anl.gov with numerous contributions by
others.
7.22) ELSIM: Program for the simulation of electrochemical transient methods.
ELSIM version 3.0
by Leslaw K. Bieniasz (June 1996)
The third version of the program ELSIM, for the simulation of electrochemical
transient methods, is now freely available for the purposes of scientific
research. Anyone willing to obtain a copy of the program is kindly requested to
contact me at the addresses indicated below (email preferred).
ELSIM is a User-Friendly Problem Solving Environment for the
simulation of transient electrochemical techniques. The program
runs on IBM compatible personal computers under MS DOS
(including the DOS mode of the Windows 95 or IBM OS / 2 WARP
operating systems). The user simply types in an electrochemical
reaction mechanism and specifies parameter values. The built-
in "reaction compiler" automatically generates the text of the
corresponding mathematical governing equations, and
comprehensively verifies the correctness of the reaction
mechanisms. If necessary or desired, the user may also directly
type in the text of the mathematical problem definition, using
a conventional mathematical notation. In both cases the text of
the equations serves as input data to the formula translator
that automatically generates a solution algorithm and sets up
the numerical problem.
The program solves:
-------------------
(1) Integral equations for linear potential scan and cyclic
voltammetry, for electrochemical kinetic systems in one space
dimension (must be typed in directly). Choice of four solution
methods.
(2) Governing equations independent of the space coordinates
(sets of algebraic, ordinary differential or differential-
algebraic equations) that arise for electrochemical kinetic
systems characterized by the presence of interfacial species
(localized at the electrodes) of variable concentrations, and
possibly bulk species (distributed in the electrolyte) of
constant concentrations. This permits i.a. the simulation of
adsorption phenomena coupled with electrochemical reactions at
the neglection of bulk transport, simulation of a class of
oscillatory electrochemical systems, or modelling of thin-layer
electrodes. Choice of two solution methods.
(3) Governing equations in one space dimension, that arise for
electrochemical kinetic systems characterized by the presence
of bulk species of variable concentrations and possibly
interfacial species of variable concentrations (sets of partial
differential equations for the concentrations of bulk species,
optionally coupled with the sets of algebraic, ordinary
differential or algebraic-differential equations for the
concentrations of interfacial species). This permits i.a. the
simulation of homogeneous reaction-diffusion problems like many
frequently discussed CE, EC, ECE, etc. models, as well as
adsorption phenomena coupled with electrochemical and
homogeneous reactions, in the presence of bulk transport.
Choice of eight solution methods.
Virtually any kind of controlled-potential or controlled-
current transients can be simulated, because the actual
transient waveforms and other peculiarities of the
electrochemical problems can be freely defined by the users, by
entering appropriate mathematical formulae.
A number of tools serving for the post-processing of simulation
results and their comparisons with experimental data (e.g.
fitting of the simulated transient curves) is integrated with
ELSIM. The program involves a comprehensive context-sensitive
hypertext "help" facility, and is accompanied by a set of 68
example reaction mechanisms, a set of 70 demonstration examples
of mathematical problem definitions, and a manual (over 250
pages). Extensive error diagnostics are present throughout the
program.
Although in the case of complex kinetic models ELSIM 3.0
may suffer from various limitations inherent in the DOS system,
this program is the most comprehensive and the most
general of the currently available free and commercial programs
for the simulation of electrochemical transient methods, for
kinetic problems in one space dimension.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
In contrast to other available simulation programs,
ELSIM has been widely described in
regular scientific papers, so that the program users have
access to many details regarding the algorithms implemented in
the program, properties of the simulation methods, various
physico-chemical assumptions accepted, and other technical
aspects. The following list of publications may be helpful in
locating a subject of interest.
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