Tutorial: Modeling Catalytic Combustion of Methane Using

Wall Surface Reactions

Introduction
Catalyzed combustion is a ameless process occurring at low temperature and thereby
emitting less nitrogen oxide. It also oers constraints for ammability limits and reactor
design. These advantages of catalyzed combustion determine its potential applications.
This tutorial provides guideline and recommendation for the setup of catalyzed combustion
of methane on platinum surface.
This tutorial demonstrates how to do the following:
Set up and solve catalyzed combustion problem.
Use CHEMKIN import for setting up reactions and materials.
Solve the case using appropriate solver settings.
Postprocess the resulting data.
Prerequisites
This tutorial is written with the assumption that you have completed Tutorial 1 from ANSYS
FLUENT 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.
Problem Description
In this tutorial a catalyzed combustion of methane, hydrogen, and air mixture is modeled
on a heated platinum wall of cylindrical channel. The cylindrical channel is modeled with
2D axisymmetric solver. Two CHEMKIN mechanism les are used to solve this problem:
one has only the denition of gaseous species and the other has denitions of surface species
as well as surface reactions. Volumetric reactions are not considered in this problem. The
circular channel has three sections: inlet, catalytic, and outlet. The catalyzed reactions
take place on the wall surface of the catalytic section.
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Modeling Catalytic Combustion of Methane Using Wall Surface Reactions
Setup and Solution
Preparation
1. Copy the les (test.msh, gas chem.che, and surf chem.che) to your working folder.
2. Use FLUENT Launcher to start 2D version of ANSYS FLUENT.
For more information about FLUENT Launcher see Section 1.1.2 Starting ANSYS
FLUENT Using FLUENT Launcher in the ANSYS FLUENT13.0 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 le (test.msh).
File Read Mesh...
As the mesh le is read, ANSYS FLUENT will report the progress in the console.
Step 2: General Settings
1. Dene the solver settings.
General Axisymmetric
(a) Select Axisymmetric in the 2D Space list.
2. Check the mesh (see Figure 1).
General Check
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Figure 1: Graphics Display of the Mesh with Enlarged View
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 2: Models
1. Import chemical mechanism les.
File Import CHEMKIN Mechanism...
(a) Enable Import Surface CHEMKIN Mechanism.
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(b) Import the les (gas chem.che, surf chem.che).
As the mechanism les are read, messages will appear in the console reporting
the progress of the reading.
You are provided with the thermodynamic database les along with the solution
les. By default ANSYS FLUENT should select these les from the library les
provided with the package. If not, then select the appropriate les.
(c) Close the CHEMKIN Mechanism Import dialog box.
2. Dene the species model.
Models Species Edit...
(a) Select Species Transport in the Model group box to open Species Model dialog
box.
i. Enable Volumetric in the Reactions group box.
ii. Enable Wall Surface in the Reactions group box.
iii. Enable Heat of Surface Reactions in the Wall Surface Reaction Options group
box.
iv. Ensure that Inlet Diusion is disabled in the Options group box.
v. Click OK to close the Species Model dialog box.
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The information dialog box will appear informing that available material properties or
methods have changed. Conrm the property values. Click OK to close the Information
dialog box.
Step 3: Materials
In this step, you will set initial site coverage for PT (Platinum).
Materials Create/Edit...
1. Ensure that chemkin-import is selected from the FLUENT Mixture Materials drop-down
list.
2. Click Edit button for the Mechanisms to open the Reaction Mechanisms dialog box.
(a) Ensure that Wall Surface is selected for Reaction Type.
(b) Click Dene... for pt surface.
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i. Enter 1 for Initial Site Coverage for pt<s>.
ii. Enter 0 for all other species in the Site Species list.
iii. Click Apply and close the Site Parameters dialog box.
(c) Click OK to close the Reaction Mechanisms dialog box.
3. Select kinetic-theory from the Mass Diusivity drop-down list.
4. Click Change/Create and close the Create/Edit Materials dialog box.
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Step 4: Boundary Conditions
Boundary Conditions
1. Dene boundary conditions for inlet.
Boundary Conditions inlet Edit...
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(a) Enter 0.8 m/s for Velocity Magnitude.
(b) Ensure that Magnitude, Normal to Boundary is selected from the Velocity Speci-
cation Method.
(c) Click the Species tab and set the following species mass fractions:
Species Species Mass Fractions
h2 0.0045
o2 0.23
ch4 0.05
(d) Click the Thermal tab and retain 300 K for Temperature.
(e) Click OK to close the Velocity Inlet dialog box.
2. Dene boundary conditions for wall.
Boundary Conditions wall Edit...
(a) Click the Thermal tab and enter 1290 K for Temperature.
(b) Click the Species tab.
i. Enable Reaction.
ii. Ensure that mechanism-1 is selected from Reaction Mechanisms drop-down
list.
(c) Click OK to close the Wall dialog box.
The reaction will take place only on the heated portion of the outer wall.
3. Retain the default boundary conditions for all other boundaries.
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Step 5: Solution
1. Set the solution parameters.
Solution Methods
(a) Select PRESTO! from the Pressure drop-down list.
2. Initialize the solution.
Solution Initialization
(a) Enter 0.8 m/s for the Axial Velocity.
(b) Click Initialize.
Since the wall is heated up, you do not need any higher temperature patching to
ignite the solution.
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3. Run the calculation for 200 iterations.
Run Calculation
(a) Enter 200 for Number of Iterations.
(b) Click Calculate.
The solution will converge in approximately 180 iterations (see Figure 2). However,
this is not a stable solution.
Figure 2: Scaled Residuals After 180 Iterations
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4. Enable the plotting of surface monitor for mass fraction of co2.
Monitors (Surface Monitors) Create...
(a) Enable Plot and Write in the Options group box.
(b) Select Area-Weighted Average from the Report Type drop-down list.
(c) Select Species... and Mass fraction of co2 from the Field Variable drop-down lists.
(d) Select outlet from the Surfaces list.
(e) Click OK to close the Surface Monitor dialog box.
5. Disable the convergence criteria for the residuals.
Monitors Residuals Edit...
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(a) Select none from the Convergence Criterion drop-down list.
(b) Click OK to close the Residual Monitors dialog box.
6. Run the calculation for another 1400 iterations.
Run Calculation
(a) Enter 1400 for Number of Iterations.
(b) Click Calculate.
The scaled residuals are as shown in Figure 3.
Figure 3: Scaled Residuals After 1600 Iterations
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The surface monitors for mass fraction of co2 are as shown in Figure 4.
Figure 4: Surface Monitors for Mass Fraction of co2
7. Save the case and data les (surf-cat-comb.cas/dat.gz).
File Write Case & Data
Step 6: Postprocessing
1. Change the location of the colormap in the graphics color window.
Graphics and Animations Options...
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(a) Ensure that Axes is deselected in the Layout group box.
(b) Select Bottom from the Colormap Alignment drop-down list.
(c) Click Apply and close the Display Options dialog box.
2. Display the temperature contours.
Graphics and Animations Contours Set Up...
(a) Enable Filled in the Options group box.
(b) Select Temperature... and Static Temperature from the Contours of drop-down
lists.
(c) Click Display (see Figure 5).
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Figure 5: Contours of Static Temperature with Enlarged View
3. Display contours of mass fraction of ch4.
(a) Select Species... and Mass fraction of ch4 from the Contours of drop-down lists.
(b) Click Display (see Figure 6).
Figure 6: Contours of Mass Fraction of ch4 with Enlarged View
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4. Display contours of mass fraction of h2.
(a) Select Species... and Mass fraction of h2 from the Contours of drop-down lists.
(b) Click Display (see Figure 7).
Figure 7: Contours of Mass Fraction of h2 with Enlarged View
5. Display contours of mass fraction of o2.
(a) Select Species... and Mass fraction of o2 from the Contours of drop-down lists.
(b) Click Display (see Figure 8).
Figure 8: Contours of Mass Fraction of o2 with Enlarged View
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6. Display contours of mass fraction of co.
(a) Select Species... and Mass fraction of co from the Enlarged view of Contours of
drop-down lists.
(b) Click Display (see Figure 9).
Figure 9: Contours of Mass Fraction of co with Enlarged View
Appendix
If you run a complex case and come across the warning (in console) such as Surface Stiff
Solver did not converge for xx cells/faces, then you can try to run it by modifying
the RP variables using the following TUI commands:
(rpsetvar species/cvd-stiff-loop-max 100)
(rpsetvar species/cvd-stiff-sweep 5)
The default values for the RP variables are 60 and 5, respectively.
Summary
This tutorial demonstrated how to simulate surface reaction using CHEMKIN le in ANSYS
FLUENT. For wall surface reactions you always need two sets of CHEMKIN le, one to dene
gaseous species and reactions, and another to dene site and bulk species along with wall
surface reaction.
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