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CHEMKIN format incompatibilities with reduced n-Heptane mechanism

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Old   December 26, 2013, 17:29
Default CHEMKIN format incompatibilities with reduced n-Heptane mechanism
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H. Kriete
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Hello everyone,
trying to use chemFoam with reduced n-Heptane reaction mechanisms from [1], I seem to have problems with the CHEMKIN format. My aim is to replace the nc7h16 chemkin data of the chemFoam tutorial with this reduced mechanism. In order to get around chemFoam crashes, I tried:
1) run dos2unix on heptanesymp159_mec.txt from [1] and change everything to uppercase
2) change unrecognized c2h3o1,2 to C2H3O1V2
3) in heptanesymp_therm.txt from [1], some lines end in "01" ... "91" although CHEMKIN format should only end in " 1" ... " 4".
I have replaced each of those 01...91 with " 1", not aware of the implications.

After these changes chemFoam runs without error messages. But the timing is delayed compared to the validation results included in the tutorial.
I assume that my changes 2) and 3) describe other conditions than the original mechanism.

How can I correctly represent "c2h3o1,2" in chemFoam?
What is the meaning of the endings "01" ... "09" in the thermodynamic data, and how do I translate this for chemFoam?

Thank you
Helge

[1] https://www-pls.llnl.gov/?url=scienc...uced_mechanism

I am running Openfoam 2.2.2.
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