Tips for Microkinetic Modeling

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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 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!!!