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Porblem with chemical scheme implementation into CHEMKIN

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Old   September 22, 2020, 11:21
Question Porblem with chemical scheme implementation into CHEMKIN
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Hello,


I have just started to use CHEMKIN because I would like to verify calculations made in my own code. I want to use 4-step model of n-heptane oxidation, given below:






I donít know how to face the reaction (c) because of the different reverse rate constants. Should I just to copy it and switch products and reactants sides like I did?

Iíve tried my input for p=40 atm, T=1500 K and stoichiometric conditions, but it. What I constantly get is slight temperature rise and strong decrease afterwards (Below the reactor temperature!). Could you tell me please what is wrong?







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



Regards




PS

Additionally, below are the reactants mole fractions:
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