[Davyd]

Hello.
I am trying to do simulation of the gas-solid fluidized bed catalytic reactor. For this purpose I use tutorial reactingTwoPhaseEulerFoam--->laminar--->fluidisedBed. However, since it does not contain any files responsible for chemistry, I am trying to add chemistry files from combustion tutorial--->chemFoam--->h2. I have copied the "chemkin" folder to my case folder and modified it according to my case (reaction, species, conditions). I have also copied the files from the "constant" folder of the chemFoam (h2) tutorial and modified them accordingly. However, when I start simulation, somehow the OpenFoam knows that it was h2 case where 10 chemical species (OH N2 H2O2 O2 H2 HO2 O H2O H AR) were used and I get the ERROR that my specie NO not found in table and the valid entries are 10(OH N2 H2O2 O2 H2 HO2 O H2O H AR).
Could someone help me to solve this problem. What I am doing wrong, or if it is not the correct way, how can I add the chemistry in a proper way?

Modified chemkin files are attached.

Thank you for your help!!!
Best,
Davyd.

/*---------------------------------------------------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: v1912 |
| \\ / A nd | Website: www.openfoam.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
Build : _f3950763fe-20191219 OPENFOAM=1912
Arch : "LSB;label=32;scalar=64"
Exec : reactingTwoPhaseEulerFoam
Date : Jan 28 2021
Time : 09:57:31
Host : LAPTOP-LTH2ON9V
PID : 1870
I/O : uncollated
Case : /mnt/c/Users/David/Downloads/OpenFOAM/OpenFOAM-v1912/RUN/fluidisedBed_REACTING_comb_h2
nProcs : 1
trapFpe: Floating point exception trapping enabled (FOAM_SIGFPE).
fileModificationChecking : Monitoring run-time modified files using timeStampMaster (fileModificationSkew 10)
allowSystemOperations : Allowing user-supplied system call operations

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

Create mesh for time = 0


PIMPLE: no residual control data found. Calculations will employ 3 corrector loops


Reading g

Reading hRef
Creating phaseSystem

Selecting twoPhaseSystem interfaceCompositionPhaseChangeTwoPhaseSystem
Selecting phaseModel for particles: purePhaseModel
Selecting diameterModel for phase particles: constant
Selecting thermodynamics package
{
type heRhoThermo;
mixture pureMixture;
transport const;
thermo hConst;
equationOfState rhoConst;
specie specie;
energy sensibleInternalEnergy;
}

Calculating face flux field phi.particles
Selecting turbulence model type RAS
Selecting RAS turbulence model phasePressure
phasePressureCoeffs
{
preAlphaExp 500;
expMax 1000;
alphaMax 0.62;
g0 1000;
}

Selecting phaseModel for air: reactingPhaseModel
Selecting diameterModel for phase air: isothermal
Selecting thermodynamics package
{
type heRhoThermo;
mixture reactingMixture;
transport sutherland;
thermo janaf;
equationOfState perfectGas;
specie specie;
energy sensibleEnthalpy;
}

Selecting chemistryReader chemkinReader


--> FOAM FATAL ERROR:
NO not found in table. Valid entries: 10(OH N2 H2O2 O2 H2 HO2 O H2O H AR)

From function T& Foam::HashTable<T, Key, Hash>::at(const Key&) [with T = Foam::List<Foam::specieElement>; Key = Foam::word; Hash = Foam::string::hash]
in file /home/pawan/OpenFOAM/OpenFOAM-v1912/src/OpenFOAM/lnInclude/HashTableI.H at line 72.

FOAM exiting

[dlahaye]

Do you require to run chemkinToFoam on new checkin files?

[Davyd]

Originally Posted by dlahaye

Do you require to run chemkinToFoam on new checkin files?

I didn't know about that. Now I am trying to conduct chemkinToFoam, however it will take some time, since I should learn ho to do that correctly.

[dlahaye]

The Sandia_LTS combustion example gives a sample of usage of chemkinToFoam.

[Davyd]

Originally Posted by dlahaye

The Sandia_LTS combustion example gives a sample of usage of chemkinToFoam.

Thanks, it seems that I had the problem with the "therm.dat" file, however I have fixed it. Now I have another problem and I have created a new thread for that))).
The problem is the following:
When I start simulation I get the ERROR described below, however it seems that I have defined the mole fractions for all species.
Maybe you know how to solve this problem?

/*---------------------------------------------------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: v1912 |
| \\ / A nd | Website: www.openfoam.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
Build : _f3950763fe-20191219 OPENFOAM=1912
Arch : "LSB;label=32;scalar=64"
Exec : reactingTwoPhaseEulerFoam
Date : Jan 28 2021
Time : 15:44:49
Host : LAPTOP-LTH2ON9V
PID : 1922
I/O : uncollated
Case : /mnt/c/Users/David/Downloads/OpenFOAM/OpenFOAM-v1912/RUN/fluidisedBed_REACTING_comb_h2
nProcs : 1
trapFpe: Floating point exception trapping enabled (FOAM_SIGFPE).
fileModificationChecking : Monitoring run-time modified files using timeStampMaster (fileModificationSkew 10)
allowSystemOperations : Allowing user-supplied system call operations

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

Create mesh for time = 0


PIMPLE: no residual control data found. Calculations will employ 3 corrector loops


Reading g

Reading hRef
Creating phaseSystem

Selecting twoPhaseSystem interfaceCompositionPhaseChangeTwoPhaseSystem
Selecting phaseModel for particles: purePhaseModel
Selecting diameterModel for phase particles: constant
Selecting thermodynamics package
{
type heRhoThermo;
mixture pureMixture;
transport const;
thermo hConst;
equationOfState rhoConst;
specie specie;
energy sensibleInternalEnergy;
}

Calculating face flux field phi.particles
Selecting turbulence model type RAS
Selecting RAS turbulence model phasePressure
phasePressureCoeffs
{
preAlphaExp 500;
expMax 1000;
alphaMax 0.62;
g0 1000;
}

Selecting phaseModel for air: reactingPhaseModel
Selecting diameterModel for phase air: isothermal
Selecting thermodynamics package
{
type heRhoThermo;
mixture reactingMixture;
transport sutherland;
thermo janaf;
equationOfState perfectGas;
specie specie;
energy sensibleEnthalpy;
}

Selecting chemistryReader chemkinReader


--> FOAM FATAL ERROR:
Sum of mass fractions is zero for species 6(NO NH3 O2 CO2 N2 H2O)

From function void Foam::multiComponentMixture<ThermoType>::correctMa ssFractions() [with ThermoType = Foam::sutherlandTransport<Foam::species::thermo<Fo am::janafThermo<Foam:erfectGas<Foam::specie> >, Foam::sensibleEnthalpy> >]
in file lnInclude/multiComponentMixture.C at line 64.

FOAM exiting

[dlahaye]

How do you specify the inflow of the species (using inlet boundary conditions)?

[Davyd]

Originally Posted by dlahaye

How do you specify the inflow of the species (using inlet boundary conditions)?

In the "senk.inp" file of the "chemkin" folder I defined the following (according to the chemFoam->h2 tutorial doing modifications according to my case):

!SENS
CONP
PRES 1.00 ! atm
TEMP 373.0 ! K
TIME 1.E-3 ! sec
DELT 1.E-7 ! sec
REAC CO2 0.12
REAC H2O 0.07
REAC N2 0.77
REAC O2 0.0392
REAC NO 0.0005
REAC NH3 0.0003
END

Additionally, in the "initialConditions" file in the "constant" folder:

/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: v1912 |
| \\ / A nd | Website: www.openfoam.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "constant";
object initialConditions;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

constantProperty pressure;

fractionBasis mole;

fractions
{
CO2 0.12;
H2O 0.07;
N2 0.77;
O2 0.0392;
NO 0.0005;
NH3 0.0003;
}

p 101325;

T 373;


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

Previously, I have tried to use reactingFoam tutorial (combustion->reactingFoam->laminar->counterFlowFlame2D) instead of chemFoam and in that case the separate files corresponding to each specie was created in the "0" folder with defining the boundaryField. However now I was trying to do my case according to the chemFoam tutorial and using the case h2. Probably I do something wrong, because it doesn't work)). Maybe you can recommend me what to do))

[dlahaye]

You need to set species mass fraction for fuel and oxidizer in the 0-folder. For CH4 for instance, see https://github.com/OpenFOAM/OpenFOAM...LTS/0/CH4.orig

[Davyd]

Originally Posted by dlahaye

You need to set species mass fraction for fuel and oxidizer in the 0-folder. For CH4 for instance, see https://github.com/OpenFOAM/OpenFOAM...LTS/0/CH4.orig

I have done it. I adjusted my case according to reactingFoam and specified all species in "0" folder. However, the same ERROR occurs. Of course in my reaction it is not the fuel and oxidizer, since in my case it is selective reduction of NO by NH3 in the presence of oxygen.
The example of one specie and the error are presented below:

/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: v1912 |
| \\ / A nd | Website: www.openfoam.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class volScalarField;
location "0";
object NH3;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

dimensions [0 0 0 0 0 0 0];

internalField uniform 0;

boundaryField
{
inlet
{
type fixedValue;
value uniform 0.0003;
}
outlet
{
type inletOutlet;
phi phi.air;
inletValue $internalField;
value $internalField;
}
walls
{
type zeroGradient;
}
}


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


/*---------------------------------------------------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: v1912 |
| \\ / A nd | Website: www.openfoam.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
Build : _f3950763fe-20191219 OPENFOAM=1912
Arch : "LSB;label=32;scalar=64"
Exec : reactingTwoPhaseEulerFoam
Date : Jan 29 2021
Time : 08:47:35
Host : LAPTOP-LTH2ON9V
PID : 1926
I/O : uncollated
Case : /mnt/c/Users/David/Downloads/OpenFOAM/OpenFOAM-v1912/RUN/fluidisedBed_REACTING_comb
nProcs : 1
trapFpe: Floating point exception trapping enabled (FOAM_SIGFPE).
fileModificationChecking : Monitoring run-time modified files using timeStampMaster (fileModificationSkew 10)
allowSystemOperations : Allowing user-supplied system call operations

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

Create mesh for time = 0


PIMPLE: no residual control data found. Calculations will employ 3 corrector loops


Reading g

Reading hRef
Creating phaseSystem

Selecting twoPhaseSystem interfaceCompositionPhaseChangeTwoPhaseSystem
Selecting phaseModel for particles: purePhaseModel
Selecting diameterModel for phase particles: constant
Selecting thermodynamics package
{
type heRhoThermo;
mixture pureMixture;
transport const;
thermo hConst;
equationOfState rhoConst;
specie specie;
energy sensibleInternalEnergy;
}

Calculating face flux field phi.particles
Selecting turbulence model type RAS
Selecting RAS turbulence model phasePressure
phasePressureCoeffs
{
preAlphaExp 500;
expMax 1000;
alphaMax 0.62;
g0 1000;
}

Selecting phaseModel for air: reactingPhaseModel
Selecting diameterModel for phase air: isothermal
Selecting thermodynamics package
{
type heRhoThermo;
mixture reactingMixture;
transport sutherland;
thermo janaf;
equationOfState perfectGas;
specie specie;
energy sensibleEnthalpy;
}

Selecting chemistryReader foamChemistryReader


--> FOAM FATAL ERROR:
Sum of mass fractions is zero for species 6(NO NH3 O2 CO2 N2 H2O)

From function void Foam::multiComponentMixture<ThermoType>::correctMa ssFractions() [with ThermoType = Foam::sutherlandTransport<Foam::species::thermo<Fo am::janafThermo<Foam:erfectGas<Foam::specie> >, Foam::sensibleEnthalpy> >]
in file lnInclude/multiComponentMixture.C at line 64.

FOAM exiting

[zzluozz11]

Hi Davyd, did u find the solution? I encountered the same problem as u.

[dxb]

Originally Posted by Davyd

In the "senk.inp" file of the "chemkin" folder I defined the following (according to the chemFoam->h2 tutorial doing modifications according to my case):

!SENS
CONP
PRES 1.00 ! atm
TEMP 373.0 ! K
TIME 1.E-3 ! sec
DELT 1.E-7 ! sec
REAC CO2 0.12
REAC H2O 0.07
REAC N2 0.77
REAC O2 0.0392
REAC NO 0.0005
REAC NH3 0.0003
END

Additionally, in the "initialConditions" file in the "constant" folder:

/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: v1912 |
| \\ / A nd | Website: www.openfoam.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "constant";
object initialConditions;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

constantProperty pressure;

fractionBasis mole;

fractions
{
CO2 0.12;
H2O 0.07;
N2 0.77;
O2 0.0392;
NO 0.0005;
NH3 0.0003;
}

p 101325;

T 373;


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

Previously, I have tried to use reactingFoam tutorial (combustion->reactingFoam->laminar->counterFlowFlame2D) instead of chemFoam and in that case the separate files corresponding to each specie was created in the "0" folder with defining the boundaryField. However now I was trying to do my case according to the chemFoam tutorial and using the case h2. Probably I do something wrong, because it doesn't work)). Maybe you can recommend me what to do))

Hi DAvyd,I meet the fatal error:N not found in table. Valid entries: 1(N2),can you tell me what need I do to slove the error? thank you very much.

[hdotyao]

Originally Posted by Davyd

I have done it. I adjusted my case according to reactingFoam and specified all species in "0" folder. However, the same ERROR occurs. Of course in my reaction it is not the fuel and oxidizer, since in my case it is selective reduction of NO by NH3 in the presence of oxygen.
The example of one specie and the error are presented below:

/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: v1912 |
| \\ / A nd | Website: www.openfoam.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class volScalarField;
location "0";
object NH3;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

dimensions [0 0 0 0 0 0 0];

internalField uniform 0;

boundaryField
{
inlet
{
type fixedValue;
value uniform 0.0003;
}
outlet
{
type inletOutlet;
phi phi.air;
inletValue $internalField;
value $internalField;
}
walls
{
type zeroGradient;
}
}


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


/*---------------------------------------------------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: v1912 |
| \\ / A nd | Website: www.openfoam.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
Build : _f3950763fe-20191219 OPENFOAM=1912
Arch : "LSB;label=32;scalar=64"
Exec : reactingTwoPhaseEulerFoam
Date : Jan 29 2021
Time : 08:47:35
Host : LAPTOP-LTH2ON9V
PID : 1926
I/O : uncollated
Case : /mnt/c/Users/David/Downloads/OpenFOAM/OpenFOAM-v1912/RUN/fluidisedBed_REACTING_comb
nProcs : 1
trapFpe: Floating point exception trapping enabled (FOAM_SIGFPE).
fileModificationChecking : Monitoring run-time modified files using timeStampMaster (fileModificationSkew 10)
allowSystemOperations : Allowing user-supplied system call operations

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

Create mesh for time = 0


PIMPLE: no residual control data found. Calculations will employ 3 corrector loops


Reading g

Reading hRef
Creating phaseSystem

Selecting twoPhaseSystem interfaceCompositionPhaseChangeTwoPhaseSystem
Selecting phaseModel for particles: purePhaseModel
Selecting diameterModel for phase particles: constant
Selecting thermodynamics package
{
type heRhoThermo;
mixture pureMixture;
transport const;
thermo hConst;
equationOfState rhoConst;
specie specie;
energy sensibleInternalEnergy;
}

Calculating face flux field phi.particles
Selecting turbulence model type RAS
Selecting RAS turbulence model phasePressure
phasePressureCoeffs
{
preAlphaExp 500;
expMax 1000;
alphaMax 0.62;
g0 1000;
}

Selecting phaseModel for air: reactingPhaseModel
Selecting diameterModel for phase air: isothermal
Selecting thermodynamics package
{
type heRhoThermo;
mixture reactingMixture;
transport sutherland;
thermo janaf;
equationOfState perfectGas;
specie specie;
energy sensibleEnthalpy;
}

Selecting chemistryReader foamChemistryReader


--> FOAM FATAL ERROR:
Sum of mass fractions is zero for species 6(NO NH3 O2 CO2 N2 H2O)

From function void Foam::multiComponentMixture<ThermoType>::correctMa ssFractions() [with ThermoType = Foam::sutherlandTransport<Foam::species::thermo<Fo am::janafThermo<Foam:erfectGas<Foam::specie> >, Foam::sensibleEnthalpy> >]
in file lnInclude/multiComponentMixture.C at line 64.

FOAM exiting

Hello Davyd, have you solve this error? I'm encountering the same error...