Piero Iudiciani

A modified version of the reactingFoam tutorial for LES

PhD course in CFD with OpenSource software, december 2009

Outline

• change the reactingFoam solver from RAS to LES

• download the original tutorial from the openWiki:
• change the chemkin reaction mechanism
• run

Håkan Nilsson, Chalmers / Applied Mechanics / Fluid Dynamics 1

 Piero Iudiciani

Creating a new solver

This tutorial works on version 1.5.x, thus we have to source it
export FOAM_INST_DIR=/chalmers/sw/unsup/OpenFOAM;
. /chalmers/sw/unsup/OpenFOAM/OpenFOAM-1.5.x/etc/bashrc
cp -r $FOAM_APP/solvers/combustion/reactingFoam/ reactingFoamLES
cd reactingFoamLES
Then we copy some files from the course repository that will be necessary in the following:
cp ˜/pieroRepository/tutFiles.tar.gz .
tar xzf tutFiles.tar.gz
rm tutFiles.tar.gz

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Modifying the source file

In particular we change the line
#include "compressible/RASModel/RASModel.H"
into
#include "compressible/LESModel/LESModel.H"
and we add the line: (all the LES solvers, i.e. coodles have this line in the source file)
#define divDevRhoReff divDevRhoBeff

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 Piero Iudiciani

Modifying creatFields.H
again in createFields.H we substitute RAS with LES in lines 61-63 and we also comment lines 72-74:

Info << "Creating turbulence model.\n" << nl;

Info << "Creating turbulence model.\n" << nl;
autoPtr<compressible::RASModel> turbulence
autoPtr<compressible::LESModel> turbulence
(
(
compressible::RASModel::New
compressible::LESModel::New
(
(
rho,
rho,
U,
U,
phi,
phi,
thermo()
thermo()
)
)
);
//Info<< "Creating field DpDt\n" << endl;
Info<< "Creating field DpDt\n" << endl;
//volScalarField DpDt =
volScalarField DpDt =
// fvc::DDt(surfaceScalarField("phiU", phi/fvc::interpolate(rho)), p);
fvc::DDt(surfaceScalarField("phiU", phi/fvc::interpolate(rho)), p);

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 Piero Iudiciani

Compiling
We then change the file Make/files into:
reactingFoamLES.C

EXE = $(FOAM_USER_APPBIN)/reactingFoamLES
In the file Make/files again we change the RAS libraries with the LES ones, and add
-I$(LIB_SRC)/turbulenceModels/LES/LESdeltas/lnInclude\

EXE_INC = \ EXE_INC = \
-I../XiFoam \ -I../XiFoam \
-I$(LIB_SRC)/finiteVolume/lnInclude \ -I$(LIB_SRC)/finiteVolume/lnInclude \
-I$(LIB_SRC)/turbulenceModels/RAS \ -I$(LIB_SRC)/turbulenceModels/LES \
-I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \ -I$(LIB_SRC)/turbulenceModels/LES/LESdeltas/lnInclude \
| |
| |
EXE_LIBS = \ EXE_LIBS = \
-lcompressibleRASModels \ -lcompressibleLESModels \
-lcombustionThermophysicalModels\ -lcombustionThermophysicalModels \

We are now ready to compile:

wclean
rm -r Make/linuxGccDP*
wmake

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 Piero Iudiciani

Set up the case

A tutorial file for reactingFoam is found on the OpenWiki
We can download directly from the webpage

http://openfoamwiki.net/index.php/Tut_reactingFoam_firstTutorial

or we get it typing directly in the shell:

wget http://openfoamwiki.net/images/b/b6/ReactingFoamCase.tar.gz

Once downloaded we extract the files in the folder ReactingFoamCase:

mkdir ReactingFoamCase
mv ReactingFoamCase.tar.gz ReactingFoamCase
cd ReactingFoamCase
tar xzf ReactingFoamCase.tar.gz
rm ReactingFoamCase.tar.gz

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 Piero Iudiciani

chemkin folder
The files *inp* contain the chemical reaction mechanisms, with the chemical elements, the species involved and
all the chemical reactions in the mechanism. For example the file chem.inp contains a simple one step reaction
mechanism for heptane (C7H16):
ELEMENTS
H O C N
END
SPECIE
C7H16 O2 N2 CO2 H2O
END
REACTIONS
C7H16 + 11O2 => 7CO2 + 8H2O 5.00E+8 0.0 15780.0! 1
FORD / C7H16 0.25 /
FORD / O2 1.5 /
END

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 Piero Iudiciani

chemkin folder
The file therm.dat instead contains for each species coefficients to compute heat capacity, hentalpy, enthropy,
heat of reactions. For example:
THERMO ALL
200.000 1000.000 5000.000
(CH2O)3 70590C 3H 6O 3 G 0200.00 4000.00 1500.00 1
0.01913678E+03 0.08578044E-01-0.08882060E-05-0.03574819E-08 0.06605143E-12 2
-0.06560876E+06-0.08432507E+03-0.04662286E+02 0.06091547E+00-0.04710536E-03 3
0.01968843E-06-0.03563271E-10-0.05665404E+06 0.04525265E+03 4
(CH3)2SICH2 61991H 8C 3SI 1 G 0200.00 2500.00 1500.00 1
0.01547852E+03 0.01065700E+00-0.01234345E-05-0.01293352E-07 0.02528715E-11 2
-0.06693076E+04-0.05358884E+03 0.02027522E+02 0.04408673E+00-0.03370024E-03 3
0.01484466E-06-0.02830898E-10 0.03931454E+05 0.01815821E+03 4
AL 62987AL 1 G 0200.00 5000.00 0600.00 1
0.02559589E+02-0.01063224E-02 0.07202828E-06-0.02121105E-09 0.02289429E-13 2
0.03890214E+06 0.05234522E+02 0.02736825E+02-0.05912374E-02-0.04033938E-05 3
0.02322343E-07-0.01705599E-10 0.03886795E+06 0.04363880E+02 4

The chemkin directory should be contained in constant:

mv chemkin/ constant/

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 Piero Iudiciani

constant folder
In the constant/thermophysicalProperties file we change the path of the chemical files:
/* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * */

thermoType hMixtureThermo<reactingMixture>;

CHEMKINFile "/cluster/samples/reactingFoam/chemkin/chem.inp";
CHEMKINThermoFile "/cluster/samples/reactingFoam/chemkin/therm.dat";

inertSpecie N2;

becomes -------->

/* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * */

thermoType hMixtureThermo<reactingMixture>;

CHEMKINFile "chemkin/chem.inp";
CHEMKINThermoFile "chemkin/therm.dat";

inertSpecie N2;

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constant folder
From the tutFiles directory we copy the chemistryProperties file
cp ../reactingFoamLES/tutFiles/chemistryProperties constant/
where the sequential solver is selected:
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

chemistry on;

turbulentReaction off;
Cmix Cmix [ 0 0 0 0 0 0 0 ] 1.0 ;

//chemistrySolver ODE;
//chemistrySolver EulerImplicit;
chemistrySolver sequential;

initialChemicalTimeStep 1.0e-8;

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 Piero Iudiciani

constant folder
We also need a file for the LES properties, we take it from a LES tutorial, for example coodles:

cp /chalmers/sw/unsup/OpenFOAM/OpenFOAM-1.5.x/tutorials/coodles \
/pitzDaily/constant/LESProperties constant/
And we choose the Smagorinsky for the turbulence model:
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

LESModel Smagorinsky;

printCoeffs off;

delta cubeRootVol;

system folder

In the file system/controlDict file we change the name of the application to reactingLESFoam

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0/ directory and boundary conditions

We remove the latest directory, and we recall that the Smagorinsky model needs a muSgs file in the 0/ directory.
The right dimensions should be assigned to the turbulent viscosity:
rm -r 0.055/
cp 0/k 0/muSgs
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
dimensions [ 1 -1 -1 0 0 0 0 ];

internalField uniform 0.0;

boundaryField
{
inlet
{
type fixedValue;
value uniform 0.0;
}
lowerInlet
{
type fixedValue;
value uniform 0.0;
}

outlet
{
type zeroGradient;
}

upperWall
{
type zeroGradient;
}

We are now ready to run:

reactingFoamLES > log

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 Piero Iudiciani

Use another mechanism

One might want to simulate different fuels or use a more detailed mechanism
cp ../reactingFoamLES/tutFiles/WD2steps.inp constant/chemkin/
ELEMENTS
C H O N
END
SPECIE
CH4 O2 CO H2O CO2 N2
END
REACTIONS
CH4 + 1.5O2 => CO + 2H2O 2.80E+09 0.0 48400.
FORD /CH4 -0.3/
FORD /O2 1.3/
CO2 => CO + 0.5O2 5.00E+08 0.0 40000.
FORD /CO2 1.0 /
CO + H2O + 0.5O2 => CO2 + H2O 3.98E+14 0.0 40000.
FORD /CO 1.0 /
FORD /H2O 0.5 /
FORD /O2 0.25/
END

cp 0/C7H16 0/CH4
Accordingly the constant/thermophysicalProperties file should be updated:
/* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * */
thermoType hMixtureThermo<reactingMixture>;

//CHEMKINFile "chemkin/chem.inp";
CHEMKINFile "chemkin/WD2steps.inp";
CHEMKINThermoFile "chemkin/therm.dat";

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