[Echempp-devel] some features/problems

[<ber...@t-...>]

Dear all,

when presenting ModSim to a guest, I encountered some problems within 
ModSim, which might be interesting to change.
(1) In Ecco, the electron can apparently still only have a positive 
stoichiometry coefficient. So, I can not write A - e- <=> B. Should 
weadd some more flexibility? Of course, the determination whether a 
reaction is oxidation or reduction might become more complex.
(2) When defining the model parameters of dissolved species, it is an 
error to first enter the value 0. for a compound with zero 
concentration. Later concentrations can be 0.0 without problem. This 
might be technically necessary, but for the user it is somehow 
disturbing that the first entry is treated differently. Could one defer 
the determination of the reference concentration until a non-zero 
concentration is typed, regardless of which species is this? At the end 
in any case it must be tested that at least one concentration is 
non-zero anyway, I guess.
(3) not reproducible, so I need more test, but: I could not get dynamic 
concentration profiles to display on echem3. I'll do another test about 
this on Monday.

Regards
Bernd

-- 
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Bernd Speiser
Institut f"ur Organische Chemie
Auf der Morgenstelle 18
D-72076 T"ubingen
Germany
phone: +49-7071-2976205 (office) +49-7071-2976242 (laboratory)
fax:   +49-7071-295518
e-mail: ber...@un...
Internet: http://www.uni-tuebingen.de/speiser
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