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Tutorial: Premixed Flow in a Conical Chamber using the

Finite-Rate Chemistry Model

Introduction
The purpose of this tutorial is to provide guidelines and recommendations for setting up
and solving the combustion of a lean, premixed gaseous fuel mixture of methane and air in
a conical reactor. Combustion is modeled using the finite-rate chemistry model in ANSYS
FLUENT.
This tutorial demonstrates how to do the following:

Set up and solve the combustion problem of a premixed gaseous fuel mixture of
methane and air in a conical reactor.

Use the species transport model with finite-rate chemistry.

Set up and solve the case with appropriate solver settings.

Postprocess the resulting data.

Prerequisites
This tutorial is written with the assumption that you have completed Tutorial 1 from
ANSYS FLUENT 13.0 Tutorial Guide, and that you are familiar with the ANSYS FLUENT
navigation pane and menu structure. Some steps in the setup and solution procedure will
not be shown explicitly.
This tutorial uses the species transport model with finite-rate chemistry and volumetric
reactions. A basic understanding of the combustion processes is desirable. For more infor-
mation on species transport and finite-rate chemistry relating to volumetric reactions, see
Section 16.1 Volumetric Reactions in the ANSYS FLUENT 13.0 Users Guide.

Problem Description
The conical combustor considered is shown in Figure 1. A small nozzle at the center of
the combustor introduces the lean methane-air mixture (equivalence ratio = 0.6) at 60 m/s
and 650 K. Combustion involves several complex reactions between CH4 , O2 , CO2 , CO,
H2 O, and N2 . The high-speed flow reverses direction in the combustor and exits through
the co-axial outlet.


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Tutorial: Premixed Flow in a Conical Chamber using the Finite-Rate Chemistry Model

Figure 1: Schematic Figure

Setup and Solution

Preparation

1. Copy the file (conreac.msh) to your working folder.


2. Use FLUENT Launcher to start the 2D version of ANSYS FLUENT.
For more information about FLUENT Launcher see Section 1.1.2 Starting
ANSYS FLUENT Using FLUENT Launcher in ANSYS FLUENT 13.0 Users Guide.
3. Enable Double-Precision in the Options list.
The Display Options are enabled by default. Therefore, after you read in the mesh, it
will be displayed in the embedded graphics window.

Step 1: Mesh

1. Read the mesh file (conreac.msh).


File Read Mesh...
As the mesh file is read, ANSYS FLUENT will report the progress in the console.

Step 2: General Settings

1. Define the solver settings.


General Axisymmetric
(a) Select Axisymmetric from the 2D Space list.

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Tutorial: Premixed Flow in a Conical Chamber using the Finite-Rate Chemistry Model

2. Check the mesh (see Figure 2).


General Check

Figure 2: Mesh Display

ANSYS FLUENT will perform various checks on the mesh and will report the progress
in the console. Make sure the minimum volume reported is a positive number.

Step 3: Models

1. Enable the Energy Equation.


Models Energy Edit...

2. Define the k-epsilon turbulence model.


Models Viscous Edit...
(a) Select k-epsilon in the Model list to open Viscous Model dialog box.
(b) Retain the default settings and click OK to close Viscous Model dialog box.

3. Define the species model.


Models Species Edit...


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Tutorial: Premixed Flow in a Conical Chamber using the Finite-Rate Chemistry Model

(a) Select Species Transport from the Model list to open Species Model dialog box.
i. Enable Volumetric from the Reactions group box.
ii. Select methane-air-2step from the Mixture Material drop-down list.
iii. Select Finite-Rate/Eddy Dissipation from the Turbulence-Chemistry Interaction
group box.
iv. Click OK to close the Species Model dialog box.
An Information dialog box will appear informing that the material properties are changed.
Click OK.

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Tutorial: Premixed Flow in a Conical Chamber using the Finite-Rate Chemistry Model

Step 4: Materials

Materials Fluid Create/Edit...

1. Copy nitrogen-oxide (no) from the database.


(a) Click the FLUENT Database... to open the FLUENT Database Materials dialog
box.

i. Select fluid from the Material Type drop-down list.


ii. Select nitrogen-oxide (no) from the FLUENT Fluid Materials list.
iii. Click Copy and close the FLUENT Database Materials dialog box.
iv. Click Change/Create and close the Create/Edit Materials dialog box.

2. Modify the mixture material, methane-air-2step.


Materials Mixture Create/Edit...

(a) Enter 0.0241 for Thermal Conductivity in the Properties group box.
(b) Click the Edit... to the right of the Mixture Species to open the Species dialog
box.
i. Add nitrogen-oxide (no) to the Selected Species list.


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Tutorial: Premixed Flow in a Conical Chamber using the Finite-Rate Chemistry Model

ii. Reorder the species so that nitrogen (n2) appears last in the Selected Species
selection list.
iii. Click OK to close the Species dialog box.
(c) Specify the reactions in the Reactions dialog box.
i. Click the Edit... to the right of the Reaction to open the Reactions dialog
box.

A. Increase the Total Number of Reactions to 5.


B. Define the reactions as shown in the following table:
where,
PEF = Pre-Exponential Factor
AE = Activation Energy
TE = Temperature Exponent

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Reaction 1 2 3 4 5
ID
Number of 2 2 1 3 2
Reactants
Species ch4, o2 co, o2 co2 n2, o2, co n2, o2
Stoich. ch4 = 1 co = 1 co2 = 1 n2 = 1 n2 = 1
Coefficient o2 = 1.5 o2 = 0.5 o2 = 1 o2 = 1
co = 0
Rate ch4 = 1.46 co = 1.6904 co2 = 1 n2 = 0 n2 = 1
Exponent o2 = 0.5217 o2 = 1.57 o2 = 4.0111 o2 = 0.5
co = 0.7211
Arrhenius PEF=1.6596e+15 PEF=7.9799e+14 PEF=2.2336e+14 PEF=8.8308e+23 PEF=9.2683e+14
Rate AE=1.72e+08 AE=9.654e+07 AE=5.1774e+08 AE=4.4366e+08 AE=5.7276e+08
TE = 0.5
Number of 2 1 2 2 1
Products
Species co, h2o co2 co, o2 no, co no
Stoich. co = 1 co2 = 1 co = 1 no = 2 no = 2
Coefficient h2o = 2 o2 = 0.5 co = 0
Rate co = 0 co2 = 0 co = 0 no = 0 no = 0
Exponent h2o = 0 o2 = 0 co = 0
Mixing default default default A = 1e+11 A = 1e+11
Rate values values values B = 1e+11 B = 1e+11

ii. Click OK to close the Reactions dialog box.


(d) Click the Edit... to the right of the Mechanism to open the Reaction Mechanisms
dialog box.
i. Ensure all the reactions from the Reactions list are selected.
ii. Click OK to close the Reaction Mechanisms dialog box.
(e) Ensure that mixing law is selected from the Cp (Specific Heat) drop-down list for
mixture.
(f) Ensure that piecewise-polynomial is selected from the Cp (Specific Heat) drop-
down list for all the species.

3. Click Change/Create and close the Create/Edit Materials dialog box.


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Tutorial: Premixed Flow in a Conical Chamber using the Finite-Rate Chemistry Model

Step 5: Boundary Conditions

Boundary Conditions

1. Set the boundary conditions for pressure-outlet-4.


Boundary Conditions pressure-outlet-4 Edit...
(a) Enter the values as shown in the following table:

Parameters Values
Specification Method Intensity and Length Scale
Backflow Turbulent 0.003 m
Length Scale
Backflow Total Temper- 2500 K
ature
Species Mass Fractions o2 = 0.05, co2 = 0.1, and h2o = 0.1

(b) Click OK to close the Pressure Outlet dialog box.

2. Set the boundary conditions for velocity-inlet-5.


Boundary Conditions velocity-inlet-5 Edit...
(a) Enter the values as shown in the table:

Parameters Values
Velocity Magnitude 60 m/s
Specification Method Intensity and Length Scale
Turbulent Length Scale 0.003 m
Temperature 650 K
Species Mass Fractions ch4 = 0.034
o2 = 0.225

(b) Click OK to close the Velocity Inlet dialog box.

3. Retain the default boundary conditions for wall-1.

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Tutorial: Premixed Flow in a Conical Chamber using the Finite-Rate Chemistry Model

Step 6: Solution

1. Modify the species model.


Models Species Edit...

(a) Disable Volumetric from the Reactions list.


(b) Click OK to close the Species Model dialog box.
This is a non-reacting simulation. It is good practice to solve for flow and mixing
reactions (species transport) and then enable the reactions.

2. Set the under-relaxation factors.


Solution Controls
(a) Enter 0.95 for all the species and for Energy in the Under-Relaxation Factors
group box.

3. Initialize the solution.


Solution Initialization
(a) Select velocity-inlet-5 from Compute from drop-down list.
(b) Click Initialize.

4. Save the case file (5step cold.cas.gz).


File Write Case...

5. Solve for 200 iterations (see Figure 3).


Run Calculation


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Figure 3: Scaled Residuals

6. Save the data file (5step cold.dat.gz).


File Write Data...

Step 7: Postprocessing

1. Display the velocity vectors in the domain (see Figure 4).


Graphics and Animations Vectors Set Up...

(a) Enter 10 for Scale and click Display.

Figure 4: Velocity Vectors

(b) Close the Vectors dialog box.

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2. Display contours of stream function (see Figure 5).


Graphics and Animations Contours Set Up...

(a) Select Velocity... and Stream Function from the Contours of drop-down lists and
click Display.

Figure 5: Contours of Stream Function

(b) Close the Contours dialog box.

Step 8: Reacting Flow Case Setup

1. Enable volumetric reactions.


Models Species Edit...
(a) Enable Volumetric from the Reactions list.
(b) Click OK to close the Species Model dialog box.

2. Modify the solution parameters.


Solution Controls Equations...

(a) Ensure that all equations are selected from the Equations list and click OK to
close Equations dialog box.
(b) Set the Under-Relaxation Factors as follows:


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Tutorial: Premixed Flow in a Conical Chamber using the Finite-Rate Chemistry Model

Parameters Values
Density 0.8
Momentum 0.6
Turbulent Kinetic Energy 0.6
Turbulent Dissipation Rate 0.6
Turbulent Viscosity 0.6
ch4, o2, co2, co, h2o, no (species) 0.8
Energy 0.8

3. Patch an initial temperature field to initiate the combustion process.


Solution Initialization Patch...
(a) Select Temperature from the Variable list.
(b) Enter 1000 for Value.
(c) Select fluid-6 from the Zones to Patch list.
(d) Click Patch.
(e) Close the Patch dialog box.

4. Solve for 500 iterations (see Figure 6).

Figure 6: Scaled Residuals After 500 Iterations

5. Save the case and data files (5step.cas.gz and 5step.dat.gz).


File Write Case & Data...

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Tutorial: Premixed Flow in a Conical Chamber using the Finite-Rate Chemistry Model

6. Lower the convergence criteria for the species.


Monitors Residuals Edit...
(a) Enter 1e-06 for Absolute Criteria for all species.
(b) Click OK to close the Residual Monitors dialog box.

7. Modify the solution parameters.


Solution Controls
(a) Enter 0.95 for Energy and for all the species in the Under-Relaxation Factors
group box.

8. Save the case file (5step final.cas.gz).


File Write Case...

9. Solve for an additional 1000 iterations (see Figure 7).


The solution converges in approximately 900 additional iterations.

Figure 7: Scaled Residuals After 1000 Iterations

10. Save the data file (5step final.dat.gz).


File Write Data...

11. Compute the gas phase mass fluxes through all the boundaries.
Reports Fluxes Set Up...
(a) Calculate the Mass Flow Rate with velocity-inlet-5 as boundary.
i. Select velocity-inlet-5 from the Boundaries list.
ii. Click Compute.


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Tutorial: Premixed Flow in a Conical Chamber using the Finite-Rate Chemistry Model

(b) Calculate Mass Flow Rate with pressure-outlet-4 as boundary.


i. Select Pressure-outlet-4 from the Boundaries list.
ii. Click Compute.
Both these figures should be equal and opposite in sign to each other.

12. Compute the gas phase energy fluxes through all the boundaries.
Reports Fluxes Set Up...

(a) Select Total Heat Transfer Rate from the Options list.
(b) Select all the zones from the Boundaries list and click Compute.
(c) Close the Flux Reports dialog box.

Step 9: Postprocessing

1. Display velocity vectors in the domain with a scale factor of 10 (see Figure 8).

Figure 8: Velocity Vectors

2. Display contours of stream function (see Figure 9).

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Figure 9: Contours of Stream Function

3. Display filled contours of static temperature (see Figure 10).

Figure 10: Contours of Static Temperature

4. Display contours of species mass fractions of ch4 (see Figure 11).

5. Display contours of species mass fractions of co2 (see Figure 12).


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Figure 11: Contours of Mass Fraction of CH4

Figure 12: Contours of Mass Fraction of CO2

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6. Display contours of species mass fractions of co (see Figure 13).

Figure 13: Contours of Mass Fraction of CO

7. Display contours of species mass fractions of h2o (see Figure 14).

Figure 14: Contours of Mass Fraction of H2 O


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Tutorial: Premixed Flow in a Conical Chamber using the Finite-Rate Chemistry Model

8. Display contours of species mass fractions of no (see Figure 15).

Figure 15: Contours of Mass Fraction of NO

9. Display contours of species mass fractions of o2 (see Figure 16).

Figure 16: Contours of Mass Fraction of O2

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Results
The finite-rate chemistry model in ANSYS FLUENT can be used to predict the temperature
field and species mass fractions.

Summary
Application of the finite-rate chemistry model using a 5-step global chemical reaction
mechanism has been demonstrated. The 5-step global mechanism by Nicol [1] for methane
oxidation and NO formation is tuned specifically for lean, premixed combustion applications.
The mechanism is valid for a pressure of 1 Atm, inlet temperature of 650 K, and a fuel-air
equivalence ratio range of 0.45 to 0.70. Quantities presented below are in units of kmoles,
cubic meters, seconds, and Kelvin.

1. CH4 + 1.5O2 CO + 2H2 O


R1 = 1015.22 [CH4 ]1.46 [O2 ]0.5217 exp(20643/T )

2. CO + 0.5O2 CO2
R2 = 1014.902 [CO]1.6904 [O2 ]1.57 exp(11613/T )

3. CO2 CO + 0.5O2
R3 = 1014.349 [CO2 v]exp(62281/T )

4. N2 + O2 2N O
R4 = 1023.946 [CO]0.7211 [O2 ]4.0111 exp(53369/T )

5. N2 + O2 2N O
R5 = 1014.967 T 0.5 [N2 ][O2 ]0.5 exp(68899/T )

References
[1] Nicol, D.G. A Chemical and Numerical Study of N Ox and Pollutant Formation in
Low-Emissions Combustion, Ph.D. Dissertation, University of Washington (1995).


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