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Old   October 18, 2012, 01:22
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Niklas Nordin
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you probably forgot to add the appropriate line to the file liquidProperties/Make/files
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Old   October 18, 2012, 04:16
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Hi Niklas,

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

Regards,
Gustavo.
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Old   October 19, 2012, 06:36
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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
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Old   November 20, 2012, 07:00
Smile CHEMKIN files
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(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):
Quote:
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.
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Old   January 25, 2013, 11:52
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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?
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Old   February 12, 2013, 06:47
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Quote:
Originally Posted by r08n View Post
OF v. 2.1.0

...
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?
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Old   February 12, 2013, 08:23
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Quote:
Originally Posted by sushant View Post
Does your therm.dat have an END at the end?
It does now Thanks a lot!
In my defence, it was not MY therm.dat
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