发信人: loafer (快乐的化身), 信区: Chemistry
标 题: sci.chem.electrochem FAQ Part 2/3[转]
发信站: 哈工大紫丁香 (Tue Jul 1 10:03:02 2003)
发信人: nichloas (nil), 信区: Chemistry
标 题: sci.chem.electrochem FAQ Part 2/3
发信站: 北大未名站 (2003年01月27日14:07:22 星期一), 转信
Part1 - Part2 - Part3
sci.chem.electrochem Frequently Asked Questions (FAQ), Part 2/3
From: nagy@anl.gov (Zoltan Nagy)
Newsgroups: sci.chem.electrochem,sci.chem.electrochem.battery,sci.answers,news
.answers
Subject: sci.chem.electrochem Frequently Asked Questions (FAQ), Part 2/3
Followup-To: sci.chem.electrochem
Date: 20 Nov 2002 17:19:19 GMT
Organization: Argonne National Laboratory
Message-ID: <argg6n$fpb$2@milo.mcs.anl.gov>
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Archive-name: sci/electrochemistry-faq/part2
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Last-modified: November 10, 2002.
URL: http://electrochem.cwru.edu/estir/
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******************************************************************************
*
Frequently Asked Questions, Part 2 of 3
SCI.CHEM.ELECTROCHEM/ELETQM-L
Revision date: November 10, 2002.
The latest version of this FAQ file is available through anonymous ftp to:
ftp://electrochem.cwru.edu/pub/estir/
Filenames: faq-1.txt, faq-2.txt, and faq-3.txt
or ftp://rtfm.mit.edu/pub/usenet/sci.answers/sci/electrochemistry-faq/
Information included in this file is made available free for any legitimate
use. However, a reference to this file will be appreciated.
Essentially the same material is also available on WWW at the Electrochemical
Science and Technology Information Resource (ESTIR) with URL of:
http://electrochem.cwru.edu/estir/
******************************************************************************
*
This Frequently Asked Questions (FAQ) file will be periodically (about once a
month) posted as information to new users and as a memory refresher to regular
users.
Corrections, additions, and suggestions for further information to be included
in this file are welcome; send them to NAGY@ANL.GOV
******************************************************************************
*
Recently added:
(8.) Closely related WWW sites, newsgroups, mailing lists, and FAQ files
Hybrid cars (MIT's Technology Review, Vol. 105, No. 9, 2002)
http://www.technologyreview.com/articles/visualize1102.asp
(9.) Upcoming electrochemistry meetings
(03.06) The 2003 Gordon Research Conference on ELECTROCHEMISTRY, Ventura, CA
January 12-17, 2003.
Contact: Lynne Kindle (lynne@grc.org) or http://www.grc.org/
(03.04) Trends in Surface Electrochemistry, ISE 2003 Spring Meeting, Alicante,
Spain, March 2-6, 2003.
Contact: info@ise-online.org
(03.05) Electrochemical Engineering Session --- Electrochemical Society
Meeting,
Paris, France, April 27-May 2, 2003.
Contact: G. Pillay (gpillay@inra.org) or
http://www.electrochem.org/meetings/meetings.htm
(10.) Popular science information
Pocket sockets: tiny fuel cells for portable electronics have arrived, almost
P. Weiss, Science News, Vol. 162, pp 155-156, September 7, 2002.
Hybrid cars
T. Stadter, MIT's Technology Review, Vol. 105, No. 9, p 83, November 2002.
http://www.technologyreview.com/articles/visualize1102.asp
******************************************************************************
*
CONTENTS
PART 1
(1.) Charter of SCI.CHEM.ELECTROCHEM
(2.) SCI.CHEM.ELECTROCHEM available as the E-Mail list ELETQM-L
(3.) Electrochemical nomenclature, standards, etc.
(4.) Scientific/technical societies (or divisions/sections thereof) with
primary interest in electrochemistry
(5.) Electrochemistry handbooks, data collections, bibliographies
(6.) English language electrochemistry journals and book series
PART 2
(7.) On-line-available, public-domain databases (bibliographies, software,
physical/chemical data, general information, etc, etc.)
(7.1) Archives of messages from SCI.CHEM.ELECTROCHEM/ELETQM-L
(7.2) Software package: Chemical reaction network toolbox
(7.3) Bibliographic list of review chapters relating to electrochemistry
(7.4) Cold nuclear fusion bibliography
(7.5) Electrochemistry Encyclopedia
(7.6) Graduate school directory
(7.7) EnAnalize - a program for the analysis of electrochemical noise
(7.8) Electrochemical simulations package (ESP)
(7.9) List of electrochemistry books
(7.10) Publications of the Electrochemical Society, Inc. (ECS)
(7.11) List of electrochemistry proceedings volumes
(7.12) Waitfor v1.3: Cooperatively runs EG&G programs
(7.13) Program: COATING, for electroplating calculations
(7.14) Bibliography of Scanning Electrochemical Miscroscopy (SECM)
(7.15) A Data Analysis Service for Steady-State Voltammetry
via the World Wide Web
(7.16) AC impedance/immittance spectroscopy fitting program (LEVM)
(7.17) Cyclic Voltammetry Simulator
(7.18) Electrochemistry Dictionary
(7.19) VirtualCV v1.0: A free cyclic voltametry simulator
(7.20) Electrochemistry books published before 1950 (English language only)
(7.21) List of in-situ electrochemical FTIR papers published worldwide since
1997.
(7.22) ELSIM: Program for the simulation of electrochemical transient methods.
PART 3
(8.) Closely related WWW sites, newsgroups, mailing lists, and FAQ files
(9.) Upcoming electrochemistry meetings
(10.) Popular science information
SEARCH for (x.) to locate any item.
******************************************************************************
*
*
(7.) On-line-available, public-domain databases (bibliographies, software,
physical/chemical data, general information, etc, etc.)
INDEX
(7.1) Archives of messages from SCI.CHEM.ELECTROCHEM/ELETQM-L
(7.2) Software package: Chemical reaction network toolbox
(7.3) Bibliographic list of review chapters relating to electrochemistry
(7.4) Cold nuclear fusion bibliography
(7.5) Electrochemistry Encyclopedia
(7.6) Graduate school directory
(7.7) EnAnalize - a program for the analysis of electrochemical noise
(7.8) Electrochemical simulations package (ESP)
(7.9) List of electrochemistry books
(7.10) Publications of the Electrochemical Society, Inc. (ECS)
(7.11) List of electrochemistry proceedings volumes
(7.12) Waitfor v1.3: Cooperatively runs EG&G programs
(7.13) Program: COATING, for electroplating calculations
(7.14) Bibliography of Scanning Electrochemical Miscroscopy (SECM)
(7.15) A Data Analysis Service for Steady-State Voltammetry
via the World Wide Web
(7.16) AC impedance/immittance spectroscopy fitting program (LEVM)
(7.17) Cyclic Voltammetry Simulator
(7.18) Electrochemistry Dictionary
(7.19) VirtualCV v1.0: A free cyclic voltametry simulator
(7.20) Electrochemistry books published before 1950 (English language only)
(7.21) List of in-situ electrochemical FTIR papers published worldwide since
1997.
(7.22) ELSIM: Program for the simulation of electrochemical transient methods.
******************************************************************************
*
*
(7.1) Archives of messages from SCI.CHEM.ELECTROCHEM/ELETQM-L
Messages are archived on ELETQM-L e-mail list for the time period
from June of 1994 till January of 1998.
The archival files can be obtained through FTP to pitanga.ufu.br
User name: "eletqm user" (without "" and note that -l is missing)
Password: "guest"
Account: "guest"
Retrieve the eletqm-l.logXXYY files of interest (XX = year, YY =
month).
If you are retrieving multiple files they may overwrite each other, depending
on
your system. In this case, retreive them one at a time and rename them.
******************************************************************************
*
*
The ELETQM-L archival service is courtesy of Otavio L. Bottecchia, Federal
University of Uberlandia, Brazil. With problems/questions contact:
OTAVIO@PITANGA.UFU.BR (or OTAVIO@UFU.BR)
******************************************************************************
*
*
(7.2) Software package: Chemical reaction network toolbox (CRNT), Version 1.02
The Chemical Reaction Network Toolbox, Version 1.02 is now avail-
able via anonymous FTP at the site: ftp.che.rochester.edu in the directory
pub/feinberg.
There is no charge for the program. (It was developed as a suite of tools
in connection with research sponsored in part by the United States National
Science Foundation and the Petroleum Research Fund.)
The Chemical Reaction Network Toolbox (CRNT) is a program for IBM-
compatible personal computers. It does many, many things. People who use the
program tell me that it's VERY easy to use and that they like it a lot.
CRNT should be of interest to chemists, chemical engineers and mathemati-
cians at all levels of expertise (ranging from undergraduates to those
engaged in very advanced research). I know that CRNT will provide chemical
engineering students with lots of help with their kinetics homework!
The program consists of two parts, ChemLab and Network Analyst, that
"talk to each other". ChemLab is the part of CRNT that will probably be of
interest to most users, so I'll describe that first.
ChemLab is essentially a simulation environment. In response to a
user-specified network of chemical reactions (and a user-specified
assignment of rate constants), ChemLab will generate the appropriate
(isothermal mass action) system of ordinary differential equations governing
the species concentrations. (These differential equations will generally be
nonlinear and can be very complex.) In response to user-specified initial
conditions, ChemLab will solve the differential equations and display the
results in a variety of numerical and graphical formats. In particular,
ChemLab will plot species concentrations vs. time and will draw two- and
three-dimensional composition trajectories. ChemLab will also draw several
trajectories simultaneously so that you can see two- and three-dimensional
phase portraits.
Network Analyst, on the other hand, is somewhat more advanced. It
implements certain results in chemical reaction network theory. Chemical
reaction network theory deals with the relationship between reaction net-
work structure and qualitative properties of the corresponding differential
equations. For example, in response to a user-specified reaction network,
Network Analyst will try to determine if there can be rate constants such
that the resulting differential equations admit composition oscillations,
an unstable steady state, multiple steady states, a degenerate steady state
(i.e., one with a zero eigenvalue), and so on. When the Network Analyst
determines that the answer is NO, it will tell you so. On the other hand,
if Network Analyst determines, for example, that a reaction network has the
capacity for multiple steady states, it will exhibit a sample set of
rate constants along with a pair of steady states consistent with them.
(The rate constants and the steady states can be exported to ChemLab for
further study.) It should be mentioned in particular that Network Analyst
provides powerful tools for mechanism discrimination in heterogeneous
catalysis
CRNT comes with an on-screen tutorial and a help system that get
you up and running pretty quickly. (Or so I'm told.) The tutorial was
written primarily with chemical engineers and chemists in mind, but there's
an appendix for mathematicians who want to understand how the differential
equations come about. Again, ChemLab is probably the part of CRNT that will
be of interest to most users, so it's probably best to concentrate on that
first.
There are two files you'll want to retrieve via FTP: The first,
CRNTPACK.TXT, is a text file that explains how to use the main file,
CRNTPACK.EXE. (CRNTPACK.EXE is a compressed, self-extracting file that
"unpacks" all the files that CRNT need to run properly.) Before retrieving
CRNTPACK.TXT via FTP, the FTP mode should be ASCII (usually the default).
Just before retrieving CRNTPACK.EXE, you should change the FTP mode to
BINARY. This is done simply by entering BINARY at the FTP prompt.
Once the unpacking is finished, enter CRNT at the DOS prompt, and
you'll be up and running. On your first time out, you should select "Hello,
New User!" from the main menu. Have fun.
WHAT'S NEW IN VERSION 1.02
Apart from some minor bug fixes, there are three things that are new
in Version 1.02:
a. As of Version 1.02, the Chemical Reaction Network Toolbox is a protected
mode program. This means that it can use all of your computer's memory, not
just conventional memory. The program should run (as a DOS program) under
Windows reasonably well. That's been my experience with Windows 3.11, but I
don't yet know what will happen under Windows 95. You should know that
protected mode DOS programs (which is what CRNT is now) tend to run a little
slower than real mode programs. Moreover, they are more prone to bugs.
Please let me know if you find any and how they are provoked.
b. Users of previous versions have asked that results of ChemLab experiments
be exportable to text files. The idea is to have a plain output that can
then be imported to spreadsheet programs such as Excel, Lotus 123 or Quattro
Pro. You'll now find a new line in the Run Experiment menu labeled Write
Output to Text File. As before, the F1 key will provide help.
c. The old limitation of 32,767 integration steps is gone. You can now
choose 100,000 steps (actually 99,999). If anyone feels there's a need for
more, let me know.
******************************************************************************
*
This freeware is courtesy of Martin Feinberg, Department of Chemical
Engineering, University of Rochester, Rochester, NY 14627.
With problems/questions contact:
CRNT@CHE.ROCHESTER.EDU
******************************************************************************
*
(7.3) Bibliographic list of review chapters relating to electrochemistry
This compilation of review chapters on electrochemical science, engineering,
and technology is collected from multi-author advances/review books published
in English since 1950. Contributions from selected review journals are also
included. In all probability, these review chapters (and their reference
lists) contain all major advances made in electrochemistry during the last few
decades. Hopefully, this listing will provide a useful information source for
students and research workers of electrochemistry. The file contains more than
3000 chapters, and it is >0.5 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: chap.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: NAGY@ANL.GOV
******************************************************************************
*
(7.4) Cold nuclear fusion bibliography
This bibliography has been collected since about the middle of 1989. It is
regularly updated and is available at http://www.chem.au.dk/~db/fusion/.
The same files are also part of a WAIS site at SUNSITE.UNC.EDU (log in as
wais), where it is possible to make keyword searches.
There are several kinds of bibliography files at the www site, the main one
containing abstracts of "cold fusion" papers in scientific journals that
use referees. There is also a briefer list with just the references and
titles and several other lists, such as newspaper and magazine comments,
other papers that in some way impinge on "cold fusion" but do not deal with
it (peripherals) etc.
******************************************************************************
*
The cold nuclear fusion bibliography is courtesy of Dieter Britz, Kemisk
Institut, Aarhus Universitet, 8000 Aarhus C, Denmark. With problems/questions
contact: DB@CHEM.AU.DK
******************************************************************************
*
(7.5) Electrochemistry Encyclopedia
The Encyclopedia contains popupar-science style articles describing many
aspects
of electrochemistry. New articles are added at irregular intervals, and all
articles are periodically updated as recent developments occur in the field.
http://electrochem.cwru.edu/ed/encycl/
******************************************************************************
*
The Encyclopedia 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: NAGY@ANL.GOV
******************************************************************************
*
(7.6) Worldwide directory of graduate schools for electrochemical science and
engineering
See also Section (8.1.3) for WWW links to Academic Centers.
Directory of graduate schools where a student can obtain Ph.D. degree (or
equivalent) by working for a professor who is specializing in electrochemical
science or engineering. The file presently contains more than 500 listings fro
m
over 50 countries, and it is >0.7 MB.
This compilation 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: grads.txt
If you wish to be included in this directory, e-mail the following information
to: nagy@anl.gov
Full name:
Department:
University:
Mailing address:
Phone:
Fax:
E-mail:
WWW home page:
Degree offered and in what field of science or engineering.
(e.g., Ph.D. in chemistry)
A brief description of research interests, maximum ten (80 character) lines.
Use keyword type descriptors to facilitate searches.
******************************************************************************
*
This directory 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: NAGY@ANL.GOV
******************************************************************************
*
(7.7) EnAnalize - a program for the analysis of electrochemical noise
The EnAnalize program has been written to perform standard statistical and
spectral analyses of electrochemical noise time records. It is written in
Delphi
V3.0, and requires Windows 95/98 or NT to operate. The current release (alpha
V1.0) has not been fully tested, although it is generally believed to be
working
essentially correctly. Known problems include the poor axis labelling of the
log-log power spectra (this appears to be a limitation of the Delphi Tchart
component that I cannot easily change). The program will handle up to 1 M
points
in the time record, although this will require a large amount of memory for
rapid processing. The display of the graphs requires even more memory than the
calculations, so this is disabled for time records of more than 64 K points
(although the graphs can be re-enabled after loading the time record). The
program will currently only process a single time record, and if you want to
compare current and potential spectra, you will need to save the spectra and
re-
plot with another program.
This program is offered to interested users with absolutely no warranty of any
kind. It must not be used in life critical applications or for any application
where financial or other losses may be incurred as a result of the operation
(correct or otherwise) of the program, or for anything where wrong operation o
f
the program may cause anything more than mild irritation.
EnAnalize is Copyright Bob Cottis 1998. It is not public domain software. This
alpha test release is freely available to all users, except that it may not be
included in any package, collection or product that is sold for more than a
reasonable cost of copying. Any such redistribution must specifically include
this licence information.
If you accept the above terms, you can download the program from:
http://www.cp.umist.ac.uk/INFO/EnAnalize.htm
This will give the file EnAnalizeZip.exe. This file should be run from within
a
suitable directory to extract the contents. This will produce three files:
EnAnalize.exe
RACPkg1.dpl
EnAnalize Read Me.txt
From Explorer you can run the program by double-clicking EnAnalize.exe.
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 o
f
Science and Technology (UMIST). With problems/questions contact:
BOB.COTTIS@UMIST.AC.UK
******************************************************************************
*
(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/esp_manual.html (Note: address may not work
temporarily.)
******************************************************************************
*
This freeware is courtesy of Carlo Nervi of the Department of Inorganic
Chemistry, University of Torino, Torino, Italy.
With problems/questions contact: CARLO.NERVI@UNITO.IT
******************************************************************************
*
(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: NAGY@ANL.GOV
******************************************************************************
*
(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: NAGY@ANL.GOV
******************************************************************************
*
(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 take
s
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:
EVGEN@CAMD1.KKPCR.RE.KR
******************************************************************************
*
(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: ALEXSMR@ONLINE.RU
******************************************************************************
*
(7.14) Bibliography of Scanning Electrochemical Miscroscopy (SECM)
Bibliography of Scanning Electrochemical Miscroscopy (SECM) and closely relate
d
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:
WIPF@RA.MSSTATE.EDU
******************************************************************************
*
(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 uploade
d
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 t
o
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 electrochemica
l
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: RICHARD.COMPTON@CHEMISTRY.OXFORD.AC.UK
******************************************************************************
*
(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: MACD@EMAIL.UNC.EDU
******************************************************************************
*
(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 you
r
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: NAGY@ANL.GOV
******************************************************************************
*
(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 othe
r
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 exporte
d
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 reaction
s
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 André Laouénan, Departement de Chimie & UMR CN
RS
6521, France. With problems/questions contact: ANDRE.LAOUENAN@UNIV-BREST.FR
******************************************************************************
*
(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: nagy@anl.gov
******************************************************************************
*
(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 interfac
e
(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: p.a.christensen@ncl.ac.uk
******************************************************************************
*
(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 t
o
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: nbbienia@cyf-kr.edu.pl
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:
nbbienia@cyf-kr.edu.pl
******************************************************************************
*
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