Tips for Microkinetic Modeling: Difference between revisions
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Please have a look at "Besora M., Maseras F.. Microkinetic modeling in homogeneous catalysis. WIREs Comput Mol Sci 2018, 8, doi: 10.1002/wcms.1372 | Please have a look at "Besora M., Maseras F.. Microkinetic modeling in homogeneous catalysis. WIREs Comput Mol Sci 2018, 8, doi: 10.1002/wcms.1372 [[Image:Wcms.1372.pdf]] | ||
Programs: | Programs: | ||
Revision as of 09:36, 25 October 2018
go back to Main Page, Group Pages, [Feli Maseras and Goup]]
Please have a look at "Besora M., Maseras F.. Microkinetic modeling in homogeneous catalysis. WIREs Comput Mol Sci 2018, 8, doi: 10.1002/wcms.1372 File:Wcms.1372.pdf
Programs:
- Tenua (very bad don't use it)
- AchuChem: reliable and simple but not many options available.
- Copasi: reliable and with lots of options
Tips:
- You can not do "never ever" trimolecular reactions. If you have a reaction like A + B + CAT -> D. You will have to split it in two reactions ( i.e. A + CAT -> ACAT and ACAT+B -> D or similar).
If you tray to do trimolecular reactions you will get different answers depending on the program you are using. Acuchem will stop giving and error and Copasi will create a stupid new variable called B+CAT.
- You might encounter negative concentrations!!!