home>publications>journals>journal 5>
Subject area
Chemistry.
Description
Program to analyse and simulate electrochemical experiments.
Authors
W. Huang.
Suppliers/Distributors
Available from www.DrHuang.com to
download.
Date/Version
4.5.13.
Level
Undergraduate and research.
Type of package
Simulation.
Price
from US$20.
Hardware required
A PC.
Software required
Windows. In some cases, additional runtime files may be needed, but
these are freely available.
Summary (range: * very poor to ***** excellent) |
|
|---|---|
| Ease of use | **** |
| Ease of learning | *** |
| Documentation quality | ** |
| Academic content | **** |
| Usefulness to student | *** |
| Usefulness to teacher | ***** |
| Portability | **** |
| Meets objectives | *** |
| Accuracy | ***** |
The software is written and designed by a former member of Alan Bard’s large and well-known electrochemistry research group in Australia. It simulates a wide variety of voltammetric experiments (including polarography) from first principles and incorporates the possibility of following reactions, transfer coefficients, etc. It also contains deconvolution routines and data processing techniques such as derivatives, integrals, semi-derivatives, etc. As such, it has the capability to be a very powerful tool as there are no limitations imposed by the program assuming parameters. The fact that the person running the software has total control over all of the parameters makes this package very suitable to post-graduate study. However, it is possible to construct materials which guide undergraduates through the program (an example from RMIT University in Melbourne, Australia is available from the homepage) so that they can simulate the effects to changing parameters. The number of electrochemical techniques available is dependant upon the configuration of the program and hence its cost.
The program is easy to use in that it uses standard pull-down menus with opening options windows. Typically, the experimental parameters are input via four separate windows (techniques, mechanism, instrument, chemicals) before running the simulation which then plots out the results. Changing one parameter and then re-running the simulation demonstrates the effect of that variable. It is possible to change the value in one entry box but discover that the option is disabled by an entry in another window. Activating the help system calls up a web page (providing you are connected to the WWW). This on-line manual is very thorough in its introduction to all of the electrochemical techniques and includes the major equations that are used in the simulations. However, the information on each of the input windows and the interaction of the parameters is sparse. This manual contains a section entitled “Playing Around” where the reader is encouraged to run the program with the default values (a simulation of a cyclic voltammetry experiment using the Fe3+/Fe2+ couple) and then see the effect of changing individual parameters. Whilst this is not labelled as a tutorial, this is the easiest way of discovering the power of the program.
The shareware version of this package has no documentation (but see the on-line manual above). Installation was quick and very straightforward. On some systems, a required dll may be missing, but the web page that the program was downloaded from provides information on where these can be obtained.
No guidelines are given as to minimum requirements, but the results were displayed very quickly on my machine, which is not particularly fast. No particular graphics card is required, and both 16 and 32 bit versions are available. There is not a version for the Mac.
Data input (to compare experimental with simulated data) is via x,y ACSII data, but this is not available in the shareware version. Output to a printer seems to be a screen dump. A full sized window results in a full A4 plot, but the program does not automatically check on paper orientation, so this has to be done by the program supplied with your printer. Cut-and-paste to other applications is straightforward. There is no support for colour on either the screen or during printing.
There are few data checking routines within the program. I asked it to simulate the effect of an electrolyte (KCl) at pH –4 (yes, minus four) which it did and provided a CV plot. This can be viewed as both a weakness and a strength. This is obviously a concern whilst using the program for undergraduates new to electrochemistry, but does ensure that the program can be used for any electrochemical system and hence it’s use is not limited for postgraduate use. Inputting the same limits for the start and end of a scan generates the message “No Data”, but there is no indication to the user why the condition has arisen.
I have been unable to create a fatal error.
This program reminds me of many that appeared when the PC first started making inroads into the laboratory. It is a tool designed to solve a particular problem – in this case to simulate a wide range of electrochemical experiments so that experimental data can be compared to theoretical data for elucidating mechanisms, transfer coefficients, etc. However, like many tools it can be misused and the results will then bear testimony to the adage of “garbage in – garbage out”. The user interface is simple with no frills. The program is totally appropriate for a PhD student to use to model their data and to learn about the fundamental electrochemistry by performing “impossible” experiments in simulation. It can be used for undergraduate work, but care will be needed in the supporting text to ensure that the results are as expected.
It is not a gentle teaching package nor is it extensive in its graphical capabilities. If sheer modelling power and flexibility are required without a flashy user interface and undue expense, this program is excellent.
Roy Lowry
Institute for Science Education
University of Plymouth
Drake Circus
PLYMOUTH PL4 8AA
October 2002