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[Chemistry] Lumped species in chemical reactions

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Old   July 6, 2021, 07:40
Default [Chemistry] Lumped species in chemical reactions
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Gerry Kan
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Howdy Foamers:

I have a question concerning definition of chemical reactions (as in ${CASE}/constant/reactions):

Question 1: How are the elements and species blocks used? What happens if the mechanism I am using as "lumped" species for which I cannot break down to their atom count (and hence I cannot get a definitive molar mass)?

Question 2: Another question is ... in the mechanism in question "abundant" reactive species are often omitted. So something like:

O + O2 + M -> O3 + M

will be shorthanded as

O -> O3

and the reaction rate will be lumped with the assumed concentrations of O2 and M, that is:

k_mod = k_original x [O2] x [M]

In this context, if the changes in [O2] and [M] can be effectively regarded as negligible for the duration of the simulation, can I still write the shorthanded reaction using the lumped reaction rate?

Thanks in advance, Gerry.
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