Archive-name: sci/electrochemistry-faq/part2
X-Disclaimer: Approval for *.answers is based on form, not content. Posting-frequency: quarterly Last-modified: July 7, 2003. URL: http://electrochem.cwru.edu/estir/ Maintainer: Zoltan Nagy <nagy@anl.gov> See reader questions & answers on this topic! - Help others by sharing your knowledge ******************************************************************************* Frequently Asked Questions, Part 2 of 3 SCI.CHEM.ELECTROCHEM/ELETQM-L Revision date: July 7, 2003. 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 quarterly) 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: (5.) Electrochemistry handbooks, data collections, bibliographies Handbook of fuel cells: fundamentals, technology, applications, Vol. 1-4 Vol. 1: Fundamentals and syurvey of systems Vol. 2: Electrocatalysis Vol. 3: Fuel cell technology and applications, part 1 Vol. 4: Fuel cell technology and applications, part 2 W. Vielstich, A. Lamm, and H. Gasteiger (Ed), Wiley, Chichester UK, 2003. (8.) Closely related WWW sites, newsgroups, mailing lists, and FAQ files Marine battery technologies, a comparison http://www.vonwentzel.net/Battery/ Electrochemical tutorials (E. Katz, Hebrew University of Jerusalem) http://chem.ch.huji.ac.il/~eugeniik/electrochemical_tutorials.htm Electrochemical systems --- voltaic power (Kingston Technical Software) http://voltaicpower.com/ Batteries in a portable world (I. Buchmann) http://www.buchmann.ca/default.asp (The) Bioelectrochemical Society http://natasha.eng.usf.edu/bes/web_pages/1_bes_default.html Car Battery and Deep Cycle Batteries (W. Darden) NEW ADDRESS http://www.batteryfaq.org Past presidents of The Electrochemiscl Society, Inc. (ECS) http://www.electrochem.org/presidents/pastpresidents.htm (9.) Upcoming electrochemistry meetings (04.01) EIS-2004: The 6th International Symposium on Electrochemical Impedance Spectroscopy, Cocoa Beach, FL, USA, May 16-21, 2004. (03.21) 14th Electrochemical and Interface Engineering Course University of Newcastle, UK, July 7-9, 2003. Contact: http://www.ncl.ac.uk/eetm/activities/education.htm (10.) Popular science information Plastic electric, lining up the future of conducting polymers J. Gorman, Science News, Vol. 163, No. 20, pp 312-313, May 17, 2003. Recharging the power grid (flow cell battery) P. Fairley, MIT's Technology Review, Vol. 106, No. 2, pp 50-57, March 2003. ******************************************************************************* 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 from 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 of 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 of 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/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: NERVI@CH.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 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: 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 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: 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 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: 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 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: 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 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 André Laouénan, Departement de Chimie & UMR CNRS 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 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: 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 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: 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 ******************************************************************************* User Contributions: |
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