ftp.pasteur.org/FAQ//ftp-pasteur-org-FAQ.zip/FAQ/sci/electrochemistry-faq/part2/__headers__.txt

Text File | 2003-07-08 | 28.1 KB | 681 lines

Alternatively you can create a shortcut that will run the program. This must
set
the default directory to that in which the program files are stored.

*******************************************************************************

EnAnalize is courtesy of Bob Cottis, The University of Manchester, Institute of
Science and Technology (UMIST). With problems/questions contact:
[e-mail]

*******************************************************************************

(7.8) Electrochemical simulations package (ESP)

ESP is a program to perform general electrochemical simulations and curve
fitting of experimental data on IBM-PCs. Available techniques are: cyclic
voltammetry (CV), square wave voltammetry (SWV), chronoamperometry (CA) and
sampled dc polarography (SDC).

More information is available on the WWW at the URL of
http://lem.ch.unito.it/chemistry/esp_manual.html

*******************************************************************************

This freeware is courtesy of Carlo Nervi of the Department of Inorganic
Chemistry, University of Torino, Torino, Italy.
With problems/questions contact: [e-mail]

*******************************************************************************

(7.9) List of electrochemistry books

This compilation contains books on electrochemical science, engineering, and
technology published in English since 1950. Textbooks, handbooks, monographs,
and advances type (multiauthor) books are included; however, proceedings of
meetings, symposia, and workshops are not. The file contains more than 1000

books, and it is >0.1 MB.

It is available on WWW at the Electrochemical Science and Technology
Information Resource (ESTIR) with URL of:

http://electrochem.cwru.edu/estir/

or through anonymous ftp to:                      ftp://electrochem.cwru.edu   then click:   pub   and   estir
Filename: books.txt

*******************************************************************************

This bibliographic listing is courtesy of Zoltan Nagy, The Center for
Electrochemical Science and Engineering, and Department of Chemical and
Environmental Engineering, Illinois Institute of Technology, Chicago, Illinois.
With problems/questions contact: [e-mail]

*******************************************************************************

(7.10) Publications of the Electrochemical Society, Inc. (ECS)

Index tables for recent and past years of the Journal, Proceedings Volumes,
Interface Magazine, Extended Abstracts.

http://www.electrochem.org/publications/publications.htm

*******************************************************************************


(7.11) List of electrochemistry proceedings volumes

This compilation contains proceedings volumes of meetings, symposia, workshops,
etc, on electrochemical science, engineering, and technology published in
English since 1950. The file contains more than 700 volumes, and it is >0.1 MB.


It is available on WWW at the Electrochemical Science and Technology
Information Resource (ESTIR) with URL of:

http://electrochem.cwru.edu/estir/


or through anonymous ftp to:                      ftp://electrochem.cwru.edu   then click:  pub   and  estir
Filename: proc.txt

*******************************************************************************

This bibliographic listing is courtesy of Zoltan Nagy, The Center for
Electrochemical Science and Engineering, and Department of Chemical and
Environmental Engineering, Illinois Institute of Technology, Chicago, Illinois.
With problems/questions contact: [e-mail]

*******************************************************************************

(7.12) Waitfor v1.3: Cooperatively runs EG&G programs

For electochemists using EG&G INSTRUMENTS software for EIS (M398)  and for
conventional electrochemical measurements (M273).

Waitfor v1.3 is a utility which enables automatic interchanging of runs of any
DOS programs in two different application-windows under Win3.1 or Win95.
Designed for use in auto-execute sequences of M398 and M273 EG&G Instruments
electrochemical software. This program enables automatic interchanging runs of
auto-execute sequences of M273 (EG&G Instruments program for conventional
electrochemical measurements) and M398 (EG&G Instruments program for impedance
measurements).

During operation, both programs are running in the back-ground. One program
automatically detects the moment that the second program has finished and takes
over the control of the autoexecute sequence. For example, you can make a loop
for galvanostatical reduction for one hour, then potentiostatic EIS, then
reduction again automatically for fifteen cycles. Especially useful in battery
related research.

This package also includes a MCONV utility which converts multiple EG&G format
ASCII files produced by the run of auto-execute, to plain ASCII.  Also changes
*.00N type file names to *0N.dat type, if requested.

The package includes detailed description of the utility.

Special requirements: M398 and M273 EG&G Instruments electrochemical software; corresponding hardware for electrochemical/EIS     measurements.

Available as file "waitfr13.zip"  (46742 bytes) on the SimTel archive.

It is available on WWW through anonymous ftp to:
ftp://ftp.simtel.net/pub/simtelnet/msdos/science/waitfr13.zip

*******************************************************************************

This freeware is courtesy of Evgenij Barsukov, Kumho Chemical Laboratories,
POB 64, Yuseong, Taejeon 305-600, Korea. With problems/questions contact:
[e-mail]

*******************************************************************************

(7.13) Program: COATING, for electroplating calculations

It calculates throwing power for current, metal, current efficiency, and
duration of electrodeposition, either for pure metals or binary alloys. With
this program it is possible to curvefit experimental data using twelve
approximation functions.

The programs runs under Windows 3.xx and Windows 95. The size of zip
archive is 132 KB.

It is available on the WWW with a URL of: http://webcenter.ru/~alexsmr
look under "Research Interests/My Programs."

*******************************************************************************

This freeware is courtesy of Alexey Smirnov, Department of Electrochemical
Processes, Mendeleyev University of Chemical Technology. With
problems/questions
contact: [e-mail]

*******************************************************************************

(7.14) Bibliography of Scanning Electrochemical Miscroscopy (SECM)

Bibliography of Scanning Electrochemical Miscroscopy (SECM) and closely related
material. Available on the WWW with a URL of

http://www.msstate.edu/Dept/Chemistry/dow1/secm/secm_bib.html

*******************************************************************************

This bibliography is courtesy of David Wipf, Department of Chemistry,
Mississippi State University. With problems/questions contact:
[e-mail]

*******************************************************************************

(7.15) A Data Analysis Service for Steady-State Voltammetry       via the World Wide Web



A service has been set up via the World Wide Web
(http://physchem.ox.ac.uk/~rgc/datan/datan.htm)
which permits the analysis of steady-state
experimental data (limiting currents or half-wave potentials) at:
* Spherical Electrodes
* Microdisc Electrodes
* Rotating Disc Electrodes
* Channel Electrodes
* Channel Microband Electrodes

This analysis is available for a range of common electrochemical mechanisms (E,
EC, EC2, EC2E, DISP1, DISP2 and EC' processes).  The software interpolates the
simulated response from a series of working curves and surfaces.  These were
generated from fully-implicit steady-state numerical simulations using
expanding
grids for Channel and Channel microband electrodes[1] and in conformal space
for Microdisc[2], Spherical and Rotating Disc[3] electrodes.  The simulations
employed multigrid[4] and preconditioned Krylov subspace[5] methods for the
efficient solution of the large sparse linear systems resulting from finite
difference discretisation and global linearisation via Newton's method.

The user simply selects a geometry and mechanism, enters the cell parameters
and
the limiting current/half-wave potential as a function of radius/rotation

speed/flow rate.  Data may be entered directly via a WWW interface, or uploaded
as a file by FTP. For each experimental data set, the theoretical response is
predicted for the chosen mechanism and plotted as a function of mass transport
appropriate to the electrode geometry.


The variance is computed between the experimental and theoretical sets of data.
This may be minimised to 'fit' (i.e. optimise) unknown parameters such as rate
constants or diffusion coefficients.  A Golden Section Search[6] may be used to
find a local minimum in one dimension. Downhill Simplex minimisation[6] may be
used for multidimensional searches. One-, two- and multi-dimensional sampling
routines are also available so that the variance curve or surface may be
visualised allowing the global minimum to be discerned from local minima.

Analysis for wall-jet electrodes and heterogeneous chemical and electrochemical
processes at channel electrodes will be added shortly.  The service is
available
free of charge.

References
[1] J.A. Alden and R.G. Compton, J.Phys. Chem. B, 101, (1997), 9751.
[2] J.A. Alden and R.G. Compton, J.Phys. Chem. B, 101, (1997), 9606.
[3] R.G. Compton, M.E. Laing, D. Mason, R.J. Northing, P.R. Unwin, Proc. R.
Soc.     Lond. A, 481, (1988), 113.
[4] J.A. Alden and R.G. Compton, J. Electroanal. Chem., 415, (1996), 1.
[5] J.A. Alden and R.G. Compton, J.Phys. Chem. B, 101,(1997), 8941.
[6] W.H. Press, S.A. Teukolsky, W.T. Vetterling and B.P. Flannery, Numerical     Recipes in C:  The Art of Scientific Computing, 2nd Edition, Cambridge     University Press, 1992.

*******************************************************************************

This service is courtesy of Richard G. Compton,

Physical and Theoretical Chemistry Labortatory, Oxford University
With problems/questions contact: [e-mail]

*******************************************************************************

(7.16) AC impedance/immittance spectroscopy fitting program (LEVM)


Program and manual are available for downloading from:
http://www.physics.unc.edu/~macd/

The newest version, V.7.1, allows weighted, complex nonlinear least squares
fitting of some detailed microscopic relaxation models and of millions of
equivalent circuit possibilities.

                 SOME FEATURES OF CNLS PROGRAM LEVM

Millions of built-in circuit possibilities available. New fitting models
can be easily added since all source code is included
> 10 different weighting choices are available, and weighting parameters
may be free parameters of the fit

> 20 different distributed circuit elements (DCE's) available for circuits

Complex-, real-, or imaginary-part fitting is possible

A complex-fit optimization procedure is available


Input data may be in Z, Y, E (complex epsilon), or M form

Fitting or simulation may be at Z, Y, E, or M level

Input/output may be in rectangular, polar, or log-polar form


Applicable for conductive, dielectric, or mixed systems, including
semiconductors, electrolytes, polymers, etc. Allows simultaneous fitting
of data involving separate conductive-system and dielectric-system
dispersions

Fitting of transient-response data is possible for many response models

Powerful 2- and 3-D plotting program included


Subtraction of the effects of selected circuit elements possible

"Measurement-model" fitting and Kronig-Kramers-type testing available

Estimation of distributions is possible by powerful methods of inversion
of frequency or transient response data.  This allows accurate
transformation of wide-range data from time-to-frequency or vice versa
without the need for Fourier transformation

Two types of conductive-system dispersion models available for fitting

Accurate stretched-exponential (KWW) fitting model included

New generalized-exponential-distribution fitting model available

Many of the fitting models may be used with or without adjustable
small-tau cutoff of the distribution of relaxation times (tau) associated
with the response, and the cutoff point may be a free parameter of the fit

*******************************************************************************

This program is courtesy of J. Ross Macdonald, Department of Physics and
Astronomy, University of North Carolina, Chapel Hill, NC, and Solartron, Inc.
For problems/questions, contact: [e-mail]

*******************************************************************************

(7.17) Cyclic Voltammetry Simulator

This simulator is a tutorial program covering the fundamental concepts of
cyclic
voltammetry, including reaction kinetics and diffusion. To run this program,
you

should have Windows 95 or higher. The download is 5 MB and will install on your
hard drive.

Donload from: http://soulcatcher.chem.umass.edu/web/downloads/cyclicv.html

*******************************************************************************


This program is courtesy of Shawn Sheehan, Justin Fermann and William Vining,
The University of Massachusetts, Amherst.

*******************************************************************************

(7.18) Electrochemistry Dictionary

Simple and brief definitions of words and phrases used often in
electrochemistry. In some cases, a second paragraph provides further
information for the "more scientifically minded." More than 700 entries.

http://electrochem.cwru.edu/ed/dict.htm

*******************************************************************************

The Dictionary is courtesy of Zoltan Nagy, The Center for
Electrochemical Science and Engineering, and Department of Chemical and
Environmental Engineering, Illinois Institute of Technology, Chicago, Illinois.
With problems/questions contact: [e-mail]

*******************************************************************************

(7.19) VirtualCV v1.0: A free cyclic voltametry simulator

The software can be dowloaded via "anonymous FTP":

www.univ-brest.fr/pub/Electrochimie/ or
ftp.simtel.net/pub/simtelnet/win95/chem/vtlcv10.zip

or through:

http://www.simtel.net/pub/simtelnet/win95/chem/vtlcv10.zip

VirtualCV is a program to simulate Cyclic Voltametry experiments. It performs
virtual (simulated) experiments that are useful for teachers, students and
researchers in electrochemistry.

Program input (file or interactive) is a description of an experiment in terms
of:

Species (name, concentration, diffusion coef.),

Redox reactions (E'0, k0,alpha),

Homogeneous reactions (stoichiometry, Kf, Kb).

Program output is a voltamogram plot (real time like, XY plotter output), a
pilot signal (E=f(t), real time). A complete concentration profile can be
plotted at regular potential interval during simulation (C = f(x) real time).

The software is also useful as a viewer for experimental voltamograms and other
simulators. Many voltamograms (virtual and experimental) can be displayed
simultaneously allowing easy comparison between virtual and experimental ones.

Carlo Nervi's ESP input *.MEC files can be read and run (with some
limitations).
Output files can be created in many formats. Graphs can be printed and exported
as WMF or BMP files.

VirtualCV was written to give students a better insight into the field of
electrochemistry. The program can also be used to investigate complex reactions
schemes, and to evaluate electrochemical system parameters (but no automatic
curve fitting yet).

Special requirements: None.

Status: Copyrighted Freeware (under GNU general public license).

*******************************************************************************

VirtualCV v1.0 is courtesy of AndrΘ LaouΘnan, Departement de Chimie & UMR CNRS
6521, France. With problems/questions contact: [e-mail]

*******************************************************************************

(7.20 Electrochemistry books published before 1950 (English language only)


This compilation contains books on electrochemical science, engineering, and
technology published in English before 1950. Many of these are probably of
historical interest only. The books are listed in chronological order by year
of
publication, and in alphabetical order by first author for each year. The file
can be viewed in its entirety or by selected time periods. Search capabilities
also exist. This compilation presently contains more than 150 books.

It is available on WWW at the Electrochemical Science and Technology
Information Resource (ESTIR) with URL of:

http://electrochem.cwru.edu/estir/

or through anonymous ftp to:

                ftp://electrochem.cwru.edu      then click:  pub  and   estir
Filename: old-books.txt

*******************************************************************************

This bibliographic listing is courtesy of Zoltan Nagy, The Center for
Electrochemical Science and Engineering, and Department of Chemical and
Environmental Engineering, Illinois Institute of Technology, Chicago, Illinois.
With problems/questions contact: [e-mail]

*******************************************************************************

(7.21) List of in-situ electrochemical FTIR papers published worldwide since       1997.

(1) Reviews, reflectance-Abnormal Infra Red Effects and the adsorption of
inorganic species
(2) Adsorption and reaction of organic species
(3) Adsorption of CO2 and CO
(4) Conducting (metallo)organic and inorganic films (External Reflectance)
(5) Organometallic electrochemistry
(6) Double layer studies
(7) Internal reflectance-SEIRAS
(8) Internal and external reflectance-conducting polymers
(9) Internal reflectance-general
(10) Internal and external reflectance-the semiconductor/ electrolyte interface
(11) General cell etc. design

Available at: http://www.staff.ncl.ac.uk/p.a.christensen/ftir4.htm


*******************************************************************************

This bibliographic listing is courtesy of P.A. Christensen, University of
Newcastle upon Tyne, U.K.
With problems/questions contact: [e-mail]

*******************************************************************************

(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.


             Basic publications about the program:             -------------------------------------

1) L. K. Bieniasz
"ELSIM - A User-friendly PC Program for Electrochemical Kinetic
Simulations. Version 1.0 - Solution of Integral Equations for
Linear Scan and Cyclic Voltammetry".
Computers. Chem., vol. 16 (1992) 11.

2) L. K. Bieniasz
"ELSIM - A PC Program for Electrochemical Kinetic Simulations

Version 2.0 -Solution of the Sets of Kinetic Partial
Differential Equations in One-dimensional Geometry, Using
Finite Difference and Orthogonal Collocation Methods".
Computers. Chem., vol. 17 (1993) 355.

3) L. K. Bieniasz
"A Reaction Compiler for Electrochemical Kinetics".
Computers. Chem., vol. 20 (1996) 403.

4) L. K. Bieniasz
"ELSIM - A 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".
Computers. Chem., vol. 21 (1997) 1.


   Automatic derivation of mathematical governing equations:   ---------------------------------------------------------

1) L. K. Bieniasz
"Automatic Derivation of the Governing Equations that Describe
a Transient Electrochemical Experiment, Given a Reaction
Mechanism of Arbitrary Complexity. Part 1. Problem Parameters
and Initial Conditions".
J. Electroanal. Chem., vol. 406 (1996) 33.


2) L. K. Bieniasz
"Automatic Derivation of the Governing Equations that Describe
a Transient Electrochemical Experiment, Given a Reaction
Mechanism of Arbitrary Complexity. Part 2. Governing Equations

in One-dimensional Geometry".
J. Electroanal. Chem., vol. 406 (1996) 45.


 Formula translation and automatic construction of simulation ------------------------------------------------------------                          algorithms:                          -----------

1) L. K. Bieniasz
"A Method-oriented Approach to the Formulation of Algorithms
for Electrochemical Kinetic Simulations".
J. Electroanal. Chem., vol. 340 (1992) 19.

2) L. K. Bieniasz
"A Method-oriented Approach to the Formulation of Algorithms
for Electrochemical Kinetic Simulations. Part 2. Extension to
Kinetic Problems Characterized by the Simultaneous Presence of
Bulk and Interfacial Species".
J. Electroanal. Chem., vol. 404 (1996) 195.



    Various simulation methods implemented in the program:    ------------------------------------------------------

1) L. K. Bieniasz
"An Efficient Numerical Method of Solving the Abel Integral
Equation for Cyclic Voltammetry".
Computers. Chem., vol. 16 (1992) 311.


2) L. K. Bieniasz
"An Efficient Numerical Method of Solving Integral Equations
for Cyclic Voltammetry".
J. Electroanal. Chem., vol. 347 (1993) 15.

3) L. K. Bieniasz and D. Britz
"Electrochemical Kinetic Simulations of Mixed
Diffusion / Homogeneous Reaction Problems by the Saul=92yev
Finite Difference Algorithms".
Anal. Chim. Acta, vol. 278 (1993) 59.

4) L. K. Bieniasz and D. Britz
"Efficiency of Electrochemical Kinetic Simulations by
Orthogonal Collocation and Finite Difference Methods -
A Comparison".
Acta Chem. Scand., vol. 47 (1993) 757.

5) L. K. Bieniasz and D. Britz
"Efficiency of Electrochemical Kinetic Simulations by
Orthogonal Collocation and Finite Difference Methods - A
Comparison. Responses to the Comments by B. Speiser"
Acta Chem. Scand., vol. 48 (1994) 609.


Numerical stability of finite-difference simulation techniques:
---------------------------------------------------------------

1) L. K. Bieniasz
"The von Neumann Stability of Finite Difference Algorithms for
the Electrochemical Kinetic Simulation of Diffusion Coupled
with Homogeneous Reactions".
J. Electroanal. Chem., vol. 345 (1993) 13.

2) L. K. Bieniasz, O. Osterby and D. Britz
"Numerical Stability of Finite Difference Algorithms for
Electrochemical Kinetic Simulations: Matrix Stability Analysis
of the Classic Explicit, Fully Implicit and Crank-Nicolson
Methods and Typical Problems Involving Mixed Boundary
Conditions".
Computers. Chem., vol. 19 (1995) 121.

3) L. K. Bieniasz, O. Osterby and D. Britz
"Numerical Stability of Finite Difference Algorithms for
Electrochemical Kinetic Simulations: Matrix Stability Analysis
of the Classic Explicit, Fully Implicit and Crank-Nicolson
Methods Extended to the 3- and 4- point Gradient Approximation
at the Electrodes".

Computers. Chem., vol. 19 (1995) 351.

4) L. K. Bieniasz, O. Osterby and D. Britz
"Numerical Stability of the Saul'yev Finite Difference
Algorithms for Electrochemical Kinetic Simulations: Matrix
Stability Analysis of an Example Problem Involving Mixed
Boundary Conditions".
Computers. Chem., vol. 19 (1995) 357.


+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

For further information regarding the conditions of availability      of ELSIM, please contact the author at the address:


Dr. L. K. Bieniasz,
Institute of Physical Chemistry of the Polish Academy of
Sciences,
Molten Salts Department, ul. Zagrody 13, 30-318 Cracow, Poland.
tel./fax.: (+ 48 12) 266-03-41.
E-mail: [e-mail]
URL:    http://www.cyf-kr.edu.pl/~nbbienia


*******************************************************************************

This program is courtesy of L. K. Bieniasz, Institute of Physical Chemistry,
Polish Academy of Sciences. With problems/questions contact:
[e-mail]

*******************************************************************************