Subject: Re: Electrolytic Processes

From: [email-masked] (The Mad Al-Chemists Group)
Date: Thu, 2 Dec 1993 10:46:37 +0100 (WET)

Dr. Heinz asks:

>Hello all,
>does anybody know of simulation programs dealing with electrolytic
>processes, maybe including also diffusion effects and fluid flow
>components ?
>Any comments/help welcome.
>Heinz
>
> .-------------------------------------------------------------------------.
> | Dr. Heinz W. Poehlmann                     Regionales Rechenzentrum     |
> | Computational Chemistry & Visualization    der Universitaet Stuttgart   |
> | e-mail: [email-masked]     Allmandring 30               |
> | phone: (49)-711-685-5992                   D-70550 Stuttgart            |
> | fax:   (49)-711-6787626                    Germany                      |
> '-------------------------------------------------------------------------'

I post the reply to CCL because it could be of general interest (I hope!).
I have write my own "Electrochemical Simulation Package" (ESP). I don't know
if it can be a good answer for you, since "Electrolytic processes"
sentence is quite general.
   Feature of ESP:
- perform both Cyclic Voltammetry (CV) and Square Wave Voltammetry (SWV)
  as "digital" (staircase rather than continuous).
- you can combine Redox and Chemistry (homogeneous chemistry reactions
  between any species is allowed) to get any mechanism you want.
- maximum of 10 Redox characterized by heterogenous rate constant (Ke), electron
  transfer coefficient (a), thermodynamic reduction potential (E).
- maximum of 10 Chemistry like as:    a + b <==> c + d       (Kf and Kb used)
  Fourth order Runge-Kutta integration is used.
- Fast C-code to perform Diffusion of all species (expanding space grid
  is used).
- graphics visualization enclosed (in real time)
- Best fitting of experimental data enclosed (by using the simplex algorithm).
  Optimizable parameters: E, Ke, a, Kf, Kb, Concentrations (C), Diffusion
  coefficients (D).

ESP is written by electrochemistry (me) that use the EG&G model 270
potentiostat. ESP user interface is projected especially for who use such a
potentiostat, since many experimental parameters in ESP are the same of
EG&G 270. Nevertheless it can be used by others non-EG&G users via ASCII.
I must say that I get some ideas from CVSIM, a Turbo Pascal program by
Professor David Gosser(New York) (D.K.Gosser, F.Zhang, Talanta, 38 (1991) 715.)

Work is still in progress, so I can't guarantee anything.
ESP is written in Borland Turbo C++ 3.0, for IBM-PC compatibles having
colour VGA, 286/287 or higher. I'll publish it together with experimental work.
At the moment, the manuscript is in preparation. More work
is needed; many improvements should be done, and many bugs corrected,
and, of course, I need the time that I haven't :-)
So, for who interested in ... living dangerously I can send by mail (by means of
uuencode/uudecode facility) upon request, a very preliminar version of ESP.

	Regards,
	 Carlo

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Dr. Carlo Nervi, (c/o Prof. Osella)
Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica dei Materiali,
via P. Giuria 7, 10125 Torino, ITALIA.
Phone: (Italy) 11 6707508
Fax  : (Italy) 11 6690957
Internet: [email-masked]
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