[Echempp-devel] some features/problems
Status: Beta
Brought to you by:
berndspeiser
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From: <ber...@t-...> - 2006-01-28 11:29:55
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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 -- ======================================================================= 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 ======================================================================= |