Computer calculation of equilibrium COncentrations in mixtures of Metal Ions
and Complexing Species.
The FORTRAN version of COMICS was originally published in 1967
by D.D. Perrin and I.G. Sayce in Talanta, 1967, 14, 833.
Other programmes that calculate equilibrium concentrations include:
In the present version, I have increased the number of species that can be included in
the calculations to 19 metal ions, 15 ligands and 230 species overall.
I have left 2 data files on the server so you can work out the necessary format to be able
to create your own.
Not much change from the original, but now in free format rather than the Fortran type I2
F10.3 etc.
Use shift-click or set your viewer to download to disk.
Further information is available on the page describing the laboratory experiment on the interaction of metal ions with the pyrophosphate ion.
Use this link to download COMICS, size= 38400.
Version 1.1a. Last updated 28/2/1995. The previous version is still available here, size= 38656.
There are 4 items on the menu bar:
File
Conditions
Begin
Help
having set up your data file in your favourite editor with all the necessary equilibrium
constants, select FILE OPEN, then set the CONDITIONS e.g. pH range and concentrations,
then select BEGIN.
Note that the default arrangement is for screen output ONLY. To be able to save the
output you need to specify the output file name FILE Save Data In.. BEFORE you begin the
calculation but after having set your conditions.
This seems a bit obscure on looking back a year later, but until I find time to modify and recompile sorry thats how it works!
A program to calculate the free metal ion concentration in the presence of up to 6
chelating groups has been posted at Stanford by Chris Patton. The downloadable file of MaxChelator includes both DOS and
Windows versions.
Return to Chemistry, UWI-Mona, Home Page
Created and maintained by Dr. Robert J. Lancashire,Created Feb 1996. Last modified 10th May 1999.
URL http://wwwchem.uwimona.edu.jm:1104/software/wcomics.html