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-   -   Chemkin reader (http://www.cfd-online.com/Forums/openfoam-pre-processing/62113-chemkin-reader.html)

stefanke April 17, 2006 10:02

I am trying to import some che
 
I am trying to import some chemkin reaction schemes but when I use the chemkinToFoam utility then the following error occus:

--> FOAM FATAL ERROR : while reading thermodynamic data date on line 3
expected <word> (6A1) but found '"0"O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1'

From function chemkinReader::lex()
in file chemistryReaders/chemkinReader/chemkinLexer.L at line 1501.

But I am pretty sure that the 'therm.dat' and 'chem.inp' is correct! Are the any special things to know to import a chemkin scheme?

Any help is very appreciated.

atsushi July 27, 2006 05:53

Hi, I started to use OF rec
 
Hi,

I started to use OF recently,
and I'm trying to run tutorials/dieselFoam/aachenBomb by using DME.

I typed:

cp chem.inp_DME chem.inp
blockMesh . aachenBomb
dieselFoam . aachenBomb

then following error occurs:

-->FOAM FATAL ERROR : unknown specie CH2(s)+ on line 125
Valid species are
54
(
HCCO
CO
...

HCOOCH3
HO2
)

From function chemkinReader::lex()
in file chemistryReaders/chemkinReader/chemkinLexer.L at line 1225.
FOAM exiting

What should I do??
Please someone help me.


Atsushi

markusrehm June 5, 2007 05:24

Hello Atsushi, I'm a new us
 
Hello Atsushi,

I'm a new user but your problem I solved with the help of a workaround and just renamed the specie CH2(s) to something like CH2S in both files. The parser doesn't seem to like parentheses.

@stefan: Did you solve your problem? I have the same when I want to read the GRI30 files. The *.inp file worked fine after some minor modications but the thermo.dat I wasn't able to read in.

Someone knows how to do it?

atsushi June 12, 2007 23:51

Hi Markus, Thank you for yo
 
Hi Markus,

Thank you for your answer!!
I'll try it.

Atsushi

markusrehm June 13, 2007 01:46

Hello, for people having th
 
Hello,

for people having the same problem as Stefan:

1) run dos2unix on the Mech-files to avoid windows-unix problems

2) check the files (especially the thermo data) if it is according to the chemkin standard. It is very! important in what coloumn what information is written.

Thanks to everyone who helped us with that in the Zagreb workshop!!!

We are still playing around with it and haven't been able to start the real calculation.

Regards Markus

atsushi September 3, 2007 02:56

Hi, I'm interested in "chem
 
Hi,

I'm interested in "chem.inp_15" file.
What kind of phenomena it can simualte?
Who made it?


I want to know details about this reaction scheme.

Thanks.

Atsu

atsushi September 4, 2007 02:37

Hi, ↑↑↑ One
 
Hi,

&uarr;&uarr;&uarr;
One more question,

Can "chem.inp_15" file simulate HCCI or PCCI combustion??
Does it consider self-ignition??.

Thanks.

Atsu

Rachel June 2, 2009 13:14

Hello All,

Is there some tutorial to understand the Chemkin reader and the corresponding format. I dont know how to use Chemkin with OpenFOAM .

I would like to simulate Syn-gas reaction and need to implement some species and reactions in dieselFoam solver.
The reactions looks like:
C + H2O -> CO + H2
CO + H2O -> CO2 + H2

Thanks,
Rachel

markusrehm June 3, 2009 02:32

Hi Rachel,

you don't have to input the reaction data through Chemkin files - you can use the *.foam chemistry files. This format is more easy I think. The utility chemkinToFoam is an appropriate converter.

Use it to create a foam-file and change it with your data.

Regards, Markus.

niklas June 3, 2009 02:43

Quote:

Originally Posted by Rachel (Post 217965)
Hello All,

Is there some tutorial to understand the Chemkin reader and the corresponding format. I dont know how to use Chemkin with OpenFOAM .

I would like to simulate Syn-gas reaction and need to implement some species and reactions in dieselFoam solver.
The reactions looks like:
C + H2O -> CO + H2
CO + H2O -> CO2 + H2

Thanks,
Rachel

http://openfoamwiki.net/index.php/Co...icalProperties
http://openfoamwiki.net/index.php/Co...iesCHEMKINFile

Rachel June 9, 2009 12:08

Thanks for your replies,

I tried implementing one reaction with species.
CO + H2O -> CO2 + H2

However I ran into some trouble. It a bit strange that the error message depends on the order of the components in the reaction.

Quote:

CASE 1:

ELEMENTS
H O C
END
SPECIE
CO CO2 H2 H2O
END
REACTIONS JOULES/MOLE
CO + H20 = CO2 + H2 5.00E+8 0.0 15780.0 ! 1
END



% dieselFoam
....
Reading thermophysicalProperties
Selecting thermodynamics package hMixtureThermo<reactingMixture>
Selecting chemistryReader chemkinReader


while reading reaction specie on line 8
expected '+' but found '"=" CO2 + H2 5.00E+8 0.0 15780.0 ! 1'

From function chemkinReader::lex()
in file chemistryReaders/chemkinReader/chemkinLexer.L at line 1507.

FOAM exiting

CASE 2:
Quote:

ELEMENTS
H O C
END
SPECIE
CO CO2 H2 H2O
END
REACTIONS JOULES/MOLE
H20 + CO = CO2 + H2 5.00E+8 0.0 15780.0 ! 1
END


% dieselFoam
....
Reading thermophysicalProperties
Selecting thermodynamics package hMixtureThermo<reactingMixture>
Selecting chemistryReader chemkinReader


unknown specie H20+ on line 8
Valid species are :

4
(
CO
CO2
H2
H2O
)


From function chemkinReader::lex()
in file chemistryReaders/chemkinReader/chemkinLexer.L at line 1231.

FOAM exiting


Can anybody please help me with the above errors?

Thanks,
Rachel

JanKubata June 10, 2009 02:44

Hi Rachel,
try " => " instead of " = ".
Second thing - It seem that you have H2"zero" in your chemkin-file -> rewrite it for H2O.
Regards
Jan

Rachel June 15, 2009 03:55

hi Jan,

I tried with "=>". However I get the same error msg.

I have both H2 and H20 files in 0/ folder. Or am I understanding wrong?
Any help would be appreciated.

THanks

JanKubata June 15, 2009 05:12

I copied your chemkin file from this forum:
ELEMENTS
H O C
END
SPECIE
CO CO2 H2 H2O
END
REACTIONS JOULES/MOLE
H20 + CO = CO2 + H2 5.00E+8 0.0 15780.0 ! 1
END


and you have zero here:
H2zero + CO = CO2 + H2 5.00E+8 0.0 15780.0 ! 1

I think that this is source of your problems.

Rachel June 15, 2009 10:18

Thanks Jan,
That was a stupid typo mistake by me.

dulls January 7, 2010 14:25

may someone help me with the chemkin license?
 
I downloaded Chemkin pro from rapidshare, It came With the license file, I placed this file in the right folder, but it didn't work. Could someone help me with the configuration of this license file.
Thank you

marcbest June 16, 2010 07:23

Quote:

Hi,

I started to use OF recently,
and I'm trying to run tutorials/dieselFoam/aachenBomb by using DME.

I typed:

cp chem.inp_DME chem.inp
blockMesh . aachenBomb
dieselFoam . aachenBomb

then following error occurs:

-->FOAM FATAL ERROR : unknown specie CH2(s)+ on line 125
Valid species are
54
(
HCCO
CO
...

HCOOCH3
HO2
)

From function chemkinReader::lex()
in file chemistryReaders/chemkinReader/chemkinLexer.L at line 1225.
FOAM exiting

What should I do??
Please someone help me.


Atsushi

I'm answering to an older post, but it however may be of note.
In detailled chemistry reactions, there are many radicals involved, for example CH2(S) which is the singlet state of methylene, whereas CH2 is the triplet state.
So CH2(S) means not solid, but singlet-state. To make the reactrion work CH2(S) must be written as CH2* which is exactly the same molecule-configuration.

see also:
http://www.me.berkeley.edu/gri_mech/...cies/ch2s.html
http://en.wikipedia.org/wiki/Carbene
http://www.galcit.caltech.edu/EDL/me...2/readme12.dat chapter 1 page 3

N. A. August 31, 2010 10:54

chemkinToFoam (Differences in constants)
 
Good links on the Chemkin above

valikiut October 6, 2010 09:55

hi
I am trying to simulate the engine by dieselfoam with dme fuel, but i don't have dme one step arrhenius cofficients.does everyone know the dme one step arrhenius cofficients?
thanks

ghindi October 17, 2012 22:56

How to compile a new fuel in OF 2.1.x
 
Hi there!

I'm using OF 2.1.x trying to use the sprayFoam solver with DME as fuel. I've downloaded from LLNL the detailed chemical mechanism and the thermodynamics data.
When I run my case I got the following error message:
"Unknown liquid properties type CH3OCH3
Valid liquidProperties type are:...."
There is a list of 30 "valid" species.
I've then gone to the /src/thermophysicalModels/properties/liquidProperties folder and created a folder for CH3OCH3, by copying another folder.
I've edited the just created CH3OCH3.C, CH3OCH3.H and CH3OCH3I.H files.
When I try to run the Allwmake from the /properties folder, the new fuel does not get compiled.
Can someone please help?
Another question. Do I need to create also all the other species from the DME mechanism and compile?

Best regards,
Gustavo.


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