A tutorial of how to use ISAT-CK7 in OpenFOAM for the course...

Set up a tutorial case Use ISAT-CK7

A tutorial of how to use ISAT-CK7 in OpenFOAMfor the course

CFD with OpenSource Software

Daniel Moell

Siemens Industrial Turbomachinery AB/Fluid Mechanics Lund University,

2015-12-08

Daniel Moell ISAT-CK7 within OpenFoam 2015-12-08 1 / 29


Outline

Set up tutorial case

Set up ISAT-CK7 for tutorial case



Prepare the case

Copy an existing tutorial for reactingFoam to your run directory:

cp -r

$FOAM_TUTORIALS/combustion/reactingFoam/

ras/counterFlowFlame2D $WM_PROJECT_USER_DIR/run

Create a chemkin directory in counterFlowFlame2D:

cd $WM_PROJECT_USER_DIR/run/counterFlowFlame2D

mkdir chemkin

Download the DRM19.dat file along with the thermodynamic filethermo30.dat from GRI 3.0 to the chemkin directory:

http://www.me.berkeley.edu/drm/

http://www.me.berkeley.edu/gri_mech/



Prepare the case

Edit the constant/thermophysicalProperties file by changing the followinglines:

chemistryReader foamChemistryReader;

foamChemistryFile "$FOAM_CASE/constant/reactions";

foamChemistryThermoFile "$FOAM_CASE/constant/thermo.compressibleGas";

to

chemistryReader chemkinReader;

CHEMKINFile "$FOAM_CASE/chemkin/drm19.dat";

CHEMKINThermoFile "$FOAM_CASE/chemkin/thermo30.dat";



Prepare the case

I have noticed that the chemkinReader in OpenFOAM can be a bit pickywith how the thermo file is prepared so a small modification to thethermo30.dat file is required. Change the first 5 lines in thermo.dat to:

! GRI-Mech Version 3.0 Thermodynamics released 7/30/99

! NASA Polynomial format for CHEMKIN-II

! see README file for disclaimer

THERMO ALL

300.000 1000.000 5000.000

and make sure that there are three spaces before 300.000 and two spacesbetween 300.000 and 1000.000 and 1000.000 and 5000.000 respectively.



Prepare the case

To change the flow configuration from a opposed diffusion flame to anopposed pre-mixed flame the boundary conditions of U, T, CH4, O2 andN2 needs to be updated. The case is converted to two stoichiometricpre-mixed streams of 305 K instead of the previous fuel and air stream.The laminar flame speed in this case is in the order of ∼ 0.45 so thevelocity is set to 0.8m/s to ensure that the flame is staying within thedomain. The case will be initialized with a zero velocity and hightemperature, 1800 K, zone in the middle of the domain where the twoopposed streams have their stagnation plane. To achieve this I have alsoprepared a setFieldsDict file.



Update BC 0/U

boundaryField

{

fuel

{

type fixedValue;

value uniform (0.80 0 0);

}

air

{

type fixedValue;

value uniform (-0.80 0 0);

}



Update BC 0/T

internalField uniform 305;

boundaryField

{

fuel

{

type fixedValue;

value uniform 305;

}

air

{

type fixedValue;

value uniform 305;



Update BC 0/T

outlet

{

type inletOutlet;

inletValue uniform 305;

value uniform 305;

}



Update BC 0/CH4

internalField uniform 0.055;

boundaryField

{

fuel

{

type fixedValue;

value uniform 0.055;

}

air

{

type fixedValue;


}



Update BC 0/O2


boundaryField

{

fuel

{

type fixedValue;


}

air

{

type fixedValue;


}



Update BC 0/O2

outlet

{

type inletOutlet;

inletValue uniform 0.233;


}



Update BC 0/N2


boundaryField

{

fuel

{

type fixedValue;


}

air

{

type fixedValue;


}



Update BC 0/N2

outlet

{

type inletOutlet;

inletValue uniform 0.767;


}



Running the case

To initialize the case a setFieldsDict file is included in the files. copy thesetFieldsDict file to system/. To finally run the case type:

blockMesh

setFields

ReactingFoam



Chemistry Speed up using ISAT-CK7

To speed up the chemistry the ISAT-CK7 may be used. In this case theopen source chemistry solver Cantera 2.2.0 is used for solving thechemistry. Download the cantera 2.2.0 files and put them under someappropriate location, for example user/Cantera:

http://sourceforge.net/projects/cantera/



Chemistry Speed up using ISAT-CK7, Cantera install

Before we compile Cantera the following needs to be installed:

g++

python

scons

libboost-all-dev

libsundials-serial-dev

For the Python module to work the following is required:

cython

python-dev

python-numpy

python-numpy-dev




To make Cantera work along with ISAT the -fPIC (Position IndependentCode) flag needs to be added to the SConstruct file in the Cantera buildlibrary at the following lines:

L234: defaults.ccFlags = ’ ’ --> defaults.ccFlags = ’-fPIC’

L385: ’-03’), --> ’-fPIC -03’),

L560: ’-03’), --> ’-fPIC -03’),




Compile Cantera by typing

scons build

scons install

When Cantera is compiled make sure that the fortran interface file forCantera exists:

/usr/local/lib/libcantera_fortran.a




Download the ISAT-CK7 cantera fortran code and put it in some userspecified location, for example user/ISAT/:

https://github.com/nogenmyr/ISAT-CK7-Cantera




Before building the ISAT CK7 Cantera package change the Cantera filepaths in /ISAT-CK7-Cantera-Master/ISAT/build-files/vars.mk to your ownCantera installation paths

CANTERA_LIBPATH=/usr/local/lib

CANTERA_INCPATH=/usr/local/include/cantera

CANTERA_SRC=/YOUR_CANTERA_SOURCE/cantera-2.2.0/src

Also make sure that the soft link to libcantera fortran.a (that washopefully created during the Cantera installation) inside/ISAT-CK7-Cantera-Master/ISAT dependencies/lib/ is working. If it isnot working make a new link to the appropriate location. Go to/CK7-Cantera-Master/ISAT/ and type:make




The last part is to compile the OpenFOAM interface towards ISAT-CK7.Download the interface from:

https://github.com/nogenmyr/ISATChemistrySolver

and put it in /OpenFOAM/user/src/. To compile the code go to thedirectory where the Make directory is located:

cd /user/src/ISATChemistrySolver/lib/

And type:wmake




In ISATChemistrySolver there’s a file called cti2xml.py, copy this file to$FOAM USER APPBINFinally a few soft links need to be set-up in $FOAM USER LIBBIN:

cd \$FOAM\_USER\_LIBBIN

ln -s .../ISAT-CK7-Cantera/ISAT/lib/libadifor.so

libadifor.so

ln -s .../ISAT-CK7-Cantera/ISAT/lib/libisat7_ser.so

libisat7_ser.so

ln -s .../ISAT-CK7-Cantera/ISAT/lib/libceq.so

libceq.so

ln -s .../ISAT-CK7-Cantera/ISAT/lib/libck_ext.so

libck_ext.so

ln -s .../ISAT-CK7-Cantera/ISAT/lib/libisatab_ser.so

libisatab_ser.so




ln -s .../ISAT-CK7-Cantera/ISAT/lib/libct.so

libct.so

ln -s .../ISAT-CK7-Cantera/ISAT/lib/libisatck_ext.so

libisatck_ext.so

ln -s .../ISAT-CK7-Cantera/ISAT/lib/libell.so

libell.so

ln -s .../ISAT-CK7-Cantera/ISAT/lib/libisatck.so

libisatck.so

ln -s .../ISAT-CK7-Cantera/ISAT/lib/libice_pic.so

libice_pic.so

ln -s .../ISAT-CK7-Cantera/ISAT/lib/libisat_rnu.so

libisat_rnu.so

ln -s .../ISAT-CK7-Cantera/ISAT/lib/libsell.so

libsell.so




Where ... is the full path to your Cantera installation. One way to do thisis through a text editor. Now ISAT-CK7 should be installed and linked toOpenFOAM. Copy the previous tutorial:

run

cp -r counterFlowFlame2D counterFlowFlame2DISAT

Change the chemistry solver in constant/chemistryProperties to ISAT:

chemistryType

{

chemistrySolver ISAT;

chemistryThermo psi;

}




To give some input to the ISAT package, add the following ISATcoefficients:

ISATCoeffs

{

saveISATtree off;

externalCKWYP off;

constantPressure of;

}

The report will show how to add more additional features available withinthe ISAT-CK7-Cantera fortran module.




To make OpenFOAM aware of that ISAT, and its sub-modules, exists thefollowing libraries must be included, preferably at the end, in yoursystem/controlDict file:

libs

(

"libISATChemistrySolver.so"

"libadifor.so"

"libceq.so"

"libct.so"

"libell.se"

"libisat7_ser.so"

"libisatab_ser.so"

"libisatck_ext.so"

"libisatck.so"

"libice_pic.so"




"libisat_rnu.so"

"libck\_ext.so"

"liblapack.se.3"

"libmyCombustionModels.se"

"libsell.so"

)

Finally go to the chemkin directory where the drm19.dat file is stored.Convert the drm19.dat Chemkin format file to a Cantera mechanism andchange the name to chem.cti:

ck2cti --input drm19.dat --thermo thermo30.dat

mv drm19.cti chem.cti




Run the python script cti2xml.py that should be placed in$FOAM USER APPBIN simply by typing cti2xml. This script generates achem.xml file. rename the chem.xml file to mech.xml and move one levelup:

mv chem.xml ../mech.xml

The case should now be prepared to run using ISAT. The chemistry willnow be solved within Cantera instead of within the build in OpenFOAMODE solvers. Run the case by typing:

blockMesh

setFields

reactingFoam


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