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Mechanism implementation in CHEMKIN.

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Old   September 22, 2020, 14:07
Question Mechanism implementation in CHEMKIN.
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q__
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Hi there,


Unfortunately, I have no expertise in chemistry but anyway I was looking for some robust global heptane oxidation mechanism in order to implement it into my CFD code and I think I found one. Before implementation I wanted to play with it in CHEMKIN and ensure myself that I understand how to do it. However, I don't know how to rewrite the mechanism file correctly into CHEMKIN input file. Below you can see a photo of the mechanism and my CHEMKIN input file. I rewrote the reaction c) into two reactions since it has different forward and backwards rates but I am not sure if it is correct. Something is wrong with the input file (Reactions? Units of the constants?) because CHEMKIN yields wrong temperatures of the batch reactor. Could you please help me to write these four steps correctly in CHEMKIN format?

Scheme.PNG



ELEMENTS
H C O
END
SPECIES
C7H16 OC7H13OOH C2H4 CO2 H2O O2 CH4
END
! A units mole-cm-sec-K, E units Cal/mole
REACTIONS
C7H16=>CH4+3C2H4 1e+12 0 4.3019e+4
11O2+CH4+3C2H4=>8H2O+7CO2 2e+14 0 1.4340e+4
2O2+C7H16=>H2O+OC7H13OOH 3e+20 0 5.3000e+4
H2O+OC7H13OOH=>2O2+C7H16 4e+24 0 7.4085e+4
9O2+H2O+OC7H13OOH=>8H2O+7CO2 5e+15 0 2.6288e+4
END



BR
Jakub

Last edited by q__; September 22, 2020 at 18:51.
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