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.

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

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?

Hi Markus, Thank you for yo
 

Hi Markus,

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

Atsushi

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

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

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

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

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.

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

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.


CASE 2:


Can anybody please help me with the above errors?

Thanks,
Rachel

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

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

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.

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

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

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

chemkinToFoam (Differences in constants)
 

Good links on the Chemkin above

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

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.

you probably forgot to add the appropriate line to the file liquidProperties/Make/files

Hi Niklas,

thanks a lot. I've forgot to add the line.

Regards,
Gustavo.

Hi,
don't forget to edit files in Make folder. You have to add your new liquid in these files too. After that I tkink it will be ok.
Best regards
Jan

CHEMKIN files
 

(Digging out an old post, but better than creating a new one)

I was trying to read the CHEMKIN files for the Pitsch 44-species n-heptane mechanism (http://www.stanford.edu/group/pitsch/CES.htm) into OpenFOAM 2.1.x. The solver is sprayFoam on the usual aachenBomb case (which I want to turn into the sandia bomb).

The chemkinReader rejects this file outright, but the following steps are enough to solve the problem:

1. Replace windows line endings with UNIX; use dos2unix on the command line or choose UNIX endings when doing a "Save as..." from your usual GUI text editor (or else chemkinReader spits out a perfectly normal line and says it understands nothing)

2. Go through the file and remove all blank lines (or else chemkinReader reports finding stray ^M's - which is precisely the newline symbol)

3. In the rightmost columns (1,2,3,4,1,2,3,4... line by line) some lines are marked (labelled?) as (31,2,3,4,41,2,3,4). I haven't the faintest idea of the intricacies of the file format, but ditch this and replace all 31|41|51|01|etc with just 1. Mind the impeccable column alignment. Unless you really know how to, don't do a "Replace all" in the whole file - numbers like 31 can obviously appear anywhere in the species specification as well.

4. Replace commas in names with dashes (CH3O2,2) -> (CH3O2-2) (does this change the meaning? -- see below)

5. Convert everything to upper case. (doesn't matter?)

6. Make sure you name things consistently, for example the chemkin files I downloaded use NC7H16 but the case files (e.g. constant/thermophysical) has C7H16, change the chemkin file to reflect this.

Someone with experience on the CHEMKIN file format may please object and point out if any of these steps affects the validity of the mechanism. For example, earlier from marcbest [Jun 16 2010] about handling parenthesis in names (as opposed to just removing them):

OF v. 2.1.0

I'm trying to use the H2/CO reaction mechanism from here:
http://creckmodeling.chem.polimi.it/...2-co-mechanism

For a start, I tried chemFoam, then chemkinToFoam,
and all I get is this:

----8<----

// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
Create time

Constructing single cell mesh

Reading initial conditions.

Creating base fields for time 0

Reading thermophysicalProperties
Selecting psiChemistryModel ODEChemistryModel<gasThermoPhysics>
Selecting thermodynamics package hsPsiMixtureThermo<reactingMixture<gasThermoPhysic s>>
Selecting chemistryReader chemkinReader


--> FOAM FATAL ERROR:
while reading thermodynamic specie name on line 1
expected <word> (18A1) but found '"E"LEMENTS'

From function chemkinReader::lex()
in file chemistryReaders/chemkinReader/chemkinLexer.L at line 1497.

FOAM exiting

----8<----

The chemkin file begins like this:

ELEMENTS
C
H
CL
O
N
AR
HE
END
SPECIES
HE AR N2 O2 H2
H2O H2O2 CO CO2
O H OH HO2 HCO
END
REACTIONS
H+O2=OH+O .2210E+15 .000 16650.0
...
I converted the chemkin files with dos2unix, and the file seems to be in ASCII, not Unicode (I run 'iconv' also). What's the matter?

Does your therm.dat have an END at the end?

It does now :D Thanks a lot!
In my defence, it was not MY therm.dat :)

Hi Nordin and others,

I am using high carbon hydrogen fuel (C12H23). However, when i try to call the thermo.dat and chemi.inp. It seems to work well with speices which has x<10 (where CxHy), but it got problem with species with x>10 (C12H23). Following is the error:
--> FOAM FATAL ERROR:
Unknown element 2 on line 69
specieComposition:
2
(
1 C
3 2
)


From function chemkinReader::lex()
in file chemistryReaders/chemkinReader/chemkinReader.C at line 134.

and the thermo data:
C12H23 121386C 12H 23 G 0200.00 7000.00 1000.00 1
0.02488020E+03 0.07825005E+00-0.31550973E-04 0.57878900E-08-0.39827968E-12 2
-0.38508837E+05-0.95568240E+03 0.20869217E+01 0.13314965E+00-0.81157452E-04 3
0.29409286E-07-0.65195213E-11-0.31310966E+05 0.25442305E+02 4

So, can any one help me to fix this?
Thank you very much,
Van BO

I'm currently trying the same thing with another fluid. However, when I try to run wmake I get several errors (Permission denied because I'm not doing it as root) but if I do it as root wmake is not found.

How do I get around this?