Tutorial: Modeling Heterogeneous Reactions with

Eulerian-Granular Flow

Introduction
This tutorial demonstrates how to do the following:
Use k-epsilon turbulence model and species transport model.
Use user-defined function (UDF) to specify a model which is not available with ANSYS
FLUENT.
Set up the reaction of coal particles using the eulerian-granular multiphase flow.
Solve the case using appropriate solver settings and solution monitors.
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. For more information on species transport model
and standard k-epsilon viscous model, see Sections 16, Modeling Species Transport and FiniteRate Chemistry and 13.5.1, Setting Up the Standard or Realizable k- Model in the ANSYS
FLUENT 13.0 Users Guide.

Problem Description
In this tutorial, a two dimensional riser geometry is considered to simulate the combustion
of coal particles using eulerian-granular multiphase flow. The gas and coal particles simultaneously enter the domain from the same inlet. In this case, both the phases are modeled as
mixture. The dry coal particles contain 2% char and 2% volatiles. The primary phase is a
gaseous mixture consisting of O2 , N2 , CO, CO2 , tar, and H2 O, while the secondary phase is
a coal mixture of C(s), volatiles, H2 O(l), and ash-coal. In this example, two heterogeneous
reactions are considered, one for devolatilization and the other for char combustion. A
homogeneous reaction of carbon monoxide converting to carbon-di-oxide is also considered.
To demonstrate the case setup for eulerian-granular flow with the heterogeneous and
homogeneous reactions, consider the coal composition and the geometry.

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For the realistic coal combustion or gasification process, you need to consider more heterogeneous and homogeneous reactions.

Setup and Solution

Preparation
1. Copy the mesh file (euler.msh.gz) and the UDF source file (mass xfer rate.c) to
the working folder.
2. Use FLUENT Launcher to start the (2D) version of ANSYS FLUENT.
For more information about FLUENT Launcher refer to 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.
4. Click the UDF Compiler tab and ensure that the Setup Compilation Environment for
UDF is enabled.
The path to the .bat file which is required to compile the UDF will be displayed as
soon as you enable Setup Compilation Environment for UDF.
If the UDF Compiler tab does not appear in the FLUENT Launcher dialog box by default,
click the Show Additional Options >> button to view the additional settings.
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 (euler.msh.gz).
File Read Mesh...
As the mesh file is read, ANSYS FLUENT reports the progress in the console.

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Step 2: General Settings

1. Define the solver settings.
General

Transient

(a) Select Transient in the Time list.

2. Check the mesh (see Figure 1).
General Check

Figure 1: Mesh Display

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Step 3: Models
Models
1. Enable the eulerian multiphase model.
Models

Multiphase Edit...

(a) Select Eulerian from the Model list.

(b) Ensure that Number of Eulerian Phases is set to 2.
(c) Click OK to close the Multiphase Model dialog box.

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2. Enable the standard k-epsilon viscous model.

Models

Viscous Edit...

(a) Select k-epsilon (2 eqn) from the Model list.

(b) Retain the selection of Standard from the k-epsilon Model list.
(c) Select Dispersed from the Turbulence Multiphase Model list.
(d) Click OK to close the Viscous Model dialog box.

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3. Enable species transport model.

Models

Species Edit...

(a) Select Species Transport from the Model list.

(b) Enable Volumetric from the Reactions list.
(c) Disable Diffusion Energy Source from the Options list.
(d) Select Finite-Rate/Eddy-Dissipation from the Turbulence-Chemistry Interaction list.
(e) Click OK to close the Species Model dialog box.
An Information dialog box will appear informing that the material properties are
changed. Click OK.
Step 4: Materials
Materials
1. Select the materials for the solid and mixture phases.
(a) Copy materials from the database.
Materials Create/Edit...
i. Click FLUENT Database... to open the FLUENT Database Materials dialog
box.
A. Select fluid from the Material Type drop-down list.
B. Copy carbon-monoxide (co), carbon-solid (c<s>), coal-hv-volatiles (hv vol),
and water-liquid (h2o<l>) from the FLUENT Fluid Materials list.

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C. Similarly select mixture from the Material Type drop-down list.

D. Copy coal-hv-volatiles-air from the FLUENT Mixture Materials list.
E. Close the FLUENT Database Materials dialog box.
(b) Set the properties for carbon-solid (c<s>).

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

ii. Select carbon-solid (c<s>) from the FLUENT Fluid Materials drop-down list.
iii. Enter 1400 kg/m3 for Density.
iv. Select constant from the Cp (Specific Heat) drop-down list and enter 2092 j/kgk as the value.
v. Enter 0 for Standard State Enthalpy.
vi. Click Change/Create.
(c) Create a new fluid ash-coal.
i. Select carbon-solid (c<s>) from the FLUENT Fluid Materials drop-down list.
ii. Enter ash-coal as the Name and Chemical Formula.
iii. Enter 1500 kg/m3 for Density.
iv. Retain 2092 j/kg-k for Cp (Specific Heat).
v. Enter 120 kg/kgmol for Molecular Weight.
vi. Retain 0 j/kgmol for Standard State Enthalpy.
vii. Enter 210058.3 j/kgmol-k for Standard State Entropy.
viii. Click Change/Create.
A Question dialog box will appear asking change/create mixture and overwrite
carbon. Click No.

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(d) Set the properties for coal-hv-volatiles (hv vol).

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

ii. Select coal-hv-volatiles (hv vol) from the FLUENT Fluid Materials drop-down
list.
iii. Select none from the Mixture drop-down list.
iv. Enter volatile as the Name and Chemical Formula.
v. Enter 1000 kg/m3 for Density and 2092 j/kg-k for Cp (Specific Heat).
vi. Enter 56.168 kg/kgmol for Molecular Weight.
vii. Enter -1.8859e+08 j/kgmol for Standard State Enthalpy.
viii. Retain 0 j/kgmol-k for Standard State Entropy.
ix. Click Change/Create and click No in the Question dialog box that appears.

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(e) Create a new material, tar.

i. Select coal-hv-volatiles (hv vol) from the FLUENT Fluid Materials drop-down
list.
ii. Select none from the Mixture drop-down list.
iii. Enter tar as the Name and Chemical Formula.
iv. Enter 1000 kg/m3 for Density and 1200 j/kg-k for Cp (Specific Heat).
v. Enter 0.1 w/m-k for Thermal Conductivity.
vi. Enter 0.001 kg/m-s for Viscosity.
vii. Enter 144 kg/kgmol for Molecular Weight.
viii. Enter 331176 J/kgmol for Standard State Enthalpy.
ix. Retain 0 j/kgmol-k for Standard State Entropy.
x. Click Change/Create and click No in the Question dialog box that appears.
(f) Create a new mixture, mixture-coal.
i. Select mixture from the Material Type drop-down list.
ii. Select mixture-template from the FLUENT Mixture Materials drop-down list.
iii. Enter mixture-coal as the Name.

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iv. Click the Edit... button for Mixture Species to open the Species dialog box.

A. Add carbon-solid (c<s>), volatile, water-liquid(h2o<l>), and ash-coal.

B. Remove h2o, o2, and n2 from the Selected Species list.
Note: Ensure that the Selected Species list contains carbon-solid (c<s>),
volatile, h2o<l>, and ash-coal. The last species in the Selected Species
list is ash-coal.
C. Click OK to close the Species dialog box and click No in the dialog box
that appears.
v. Select mixture-coal from the FLUENT Mixture Materials drop-down list.

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vi. Click the Edit... button for Mechanism to open the Reaction Mechanisms
dialog box.

A. Deselect reaction-1.
B. Click OK to close the Reaction Mechanisms dialog box.
vii. Select volume-weighted-mixing-law from the Density drop-down list.
viii. Ensure mixing-law is selected from the Cp (Specific Heat) drop-down list.
ix. Enter 1.5 W/m-K for Thermal Conductivity.
x. Enter 1e-12 m2 /s for Mass Diffusivity.
xi. Click Change/Create.
(g) Create a new mixture, mixture-gas.
i. Select coal-hv-volatiles-air from the FLUENT Mixture Materials drop-down list.
ii. Enter mixture-gas as the Name.
iii. Click the Edit... for the Mixture Species to open the Species dialog box.
A. Remove n2 from the Selected Species list.
B. Add tar and carbon-monoxide (co) to the Selected Species list.
C. Add n2 to the Selected Species list.
This ensures that n2 appears last in the Selected Species list.
Ensure that the Selected Species list contains hv vol, o2, co2, h2o, tar,
co, and n2. The last species in the Selected Species list is n2.
D. Click OK to close the Species dialog box and click Yes in the dialog box
that appears.
iv. Select mixture-gas from the FLUENT Mixture Materials drop-down list.

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v. Click Edit... for Mechanism to open the Reaction Mechanisms dialog box.
A. Ensure that reaction-1 is selected and click OK to close the Reaction
Mechanisms dialog box.
B. Enter 0.06 W/m-K for Thermal Conductivity.
C. Enter 6e-05 W/m-K for Viscosity.
D. Enter 1e-07 m2 /s for Mass Diffusivity.
vi. Click Change/Create in the Create/Edit Materials dialog box.
2. Set the gaseous phase reaction.
(a) Select mixture-gas from the FLUENT Mixture Materials drop-down list.
(b) Click Edit... for Reaction to open the Reactions dialog box.

(c) Ensure that Number of Reactants is set to 2.

(d) Set the Number of Products to 1.
(e) Select co and o2 from the Species drop-down lists in the Reactants section.
(f) Select co2 from the Species drop-down lists in the Products section.

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(g) Enter the values as shown in the following table:

Species
co
o2
co2

Stoich. Coefficient
2
1
2

Rate Exponent
1
0.25
0

(h) Enter 2.239e+12 and 1.7e+08 for Pre-Exponential Factor and Activation Energy J/kgmol respectively.
(i) Click OK to close the Reactions dialog box.
(j) Click Change/Create and close the Create/Edit Materials dialog box.
3. Remove hv vol from the Selected Species list for mixture-gas.
Materials

mixture-gas Create/Edit...

Step 5: Phases
Phases

1. Select the primary phase.

Phases

phase-1 Edit...

(a) Select mixture-gas from the Phase Material drop-down list.

(b) Click OK to close the Primary Phase dialog box.
2. Select the secondary phase.
Phases

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(a) Select mixture-coal from the Phase Material drop-down list.

(b) Enable Granular.
(c) Enter 0.0005 m for Diameter.
(d) Select syamlal-obrien from the Granular Viscosity drop-down list.
(e) Select lun-et-al from the Granular Bulk Viscosity drop-down list.
(f) Select schaeffer from the Frictional Viscosity drop-down list.
(g) Select syamlal-obrien from the Solids Pressure drop-down list.
(h) Select syamlal-obrien from the Radial Distribution drop-down list.
(i) Click OK to close the Secondary Phase dialog box.

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Step 6: User-Defined Functions

1. Compile the UDF.
Define User-Defined Functions Compiled...

(a) Click Add... and select the source file, mass xfer rate.c.
(b) Click Build and then click Load to load the library.
2. Define function hooks.
Define User-Defined Function Hooks...

(a) Click Edit... for Adjust to open the Adjust Functions dialog box.
i. Select gasification::libudf from the Available Adjust Functions list.

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ii. Click Add and click OK to close the Adjust Functions dialog box.
(b) Click OK to close the User-Defined Function Hooks dialog box.
Step 7: Phase Interaction
Phases... Interaction...
1. Select syamlal-obrien for the Drag Coefficient drop-down list.
2. Click the Collisions tab and enter 0.8 for Restitution Coefficient.
3. Click the Heat tab and select gunn from the Heat Transfer Coefficient drop-down list.
4. Click the Reactions tab.

(a) Set the Total Number of Heterogeneous Reactions to 2.

(b) Set Number of Reactants to 2.
(c) Retain 1 for Number of Products.
(d) Set the properties for net-reaction-1 as shown in the following table:
Reactants
Products

Phase
phase-2
phase-1
phase-1

Species
c<s>
o2
co

Stoich. Coefficient
1
0.5
1

(e) Select char combustion::libudf from the Reaction Rate Function drop-down list.

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5. Increase ID to 2.

(a) Retain 1 for Number of Reactants.

(b) Set Number of Products to 4.
(c) Set the properties for net-reaction-2.
Reactants
Products

Phase
phase-2
phase-1
phase-1
phase-1
phase-1

Species
volatile
tar
co
co2
h2o

Stoich. Coefficient
1
0.24
0.24
0.24
0.231

(d) Select devolatilization::libudf from the Reaction Rate Function drop-down list.
6. Click OK to close the Phase Interaction dialog box.

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Step 8: Boundary Conditions

1. Set the inlet boundary conditions.
Boundary Conditions

inlet gas

(a) Select phase-1 from the Phase drop-down list and click Edit... to open the Velocity
Inlet dialog box.

i. Ensure that Magnitude, Normal to Boundary is selected from the Velocity

Specification Method drop-down list.
ii. Enter 3 m/s for Velocity Magnitude.
iii. Select Intensity and Hydraulic Diameter from the Specification Method dropdown list in the Turbulence group box.
iv. Enter 1% for Turbulent Intensity and 0.05 m for Hydraulic Diameter.
v. Click the Thermal tab and enter 1200 K for Temperature.
vi. Click the Species tab and enter 0.75 for o2.
vii. Click OK to close the Velocity Inlet dialog box.
(b) Select phase-2 from the Phase drop-down list and click Edit... to open the Velocity
Inlet dialog box.
i. Enter 0.2 m/s for Velocity Magnitude.
ii. Click the Thermal tab and enter 1200 K for Temperature.
iii. Click the Species tab and enter 0.02 for carbon-solid (c<s>) and volatile.
iv. Click the Multiphase tab and enter 0.2 for Volume Fraction.
v. Click OK to close the Velocity Inlet dialog box.

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2. Set the outlet boundary conditions.

Boundary Conditions

outlet

(a) Select phase-1 from the Phase drop-down list and click Edit... to open the Pressure
Outlet dialog box.

i. Select Intensity and Hydraulic Diameter from the Specification Method dropdown list in the Turbulence group box.
ii. Enter 1% for Backflow Turbulent Intensity and 0.05 m for Backflow Hydraulic
Diameter.
iii. Click the Thermal tab and enter 1144 K for Backflow Total Temperature.
iv. Click OK to close the Pressure Outlet dialog box.
(b) Select phase-2 from the Phase drop-down list and click Edit... to open the Pressure
Outlet dialog box.
i. Click the Thermal tab and enter 1144 K for Backflow Total Temperature.
ii. Click the Species tab and enter 0.02 for volatile and carbon-solid (c<s>).
iii. Click OK to close the Pressure Outlet dialog box.

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Step 9: Operating Conditions

Boundary Conditions Operating Conditions...

1. Enable Gravity and enter -9.81 m/s2 for Y in Gravitational Acceleration group box.
2. Click OK to close the Operating Conditions dialog box.
Step 10: Solution
1. Set the solution methods parameters.
Solution Methods
(a) Select Green-Gauss Cell Based from Gradient drop-down list.

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2. Set up a volume monitor to monitor total solid volume.

Monitors (Volume Monitors) Create...

(a) Enable Plot and Write for vol-mon-1.

(b) Enter vol-solid.out for the File Name.
(c) Select Flow Time from X Axis drop-down list.
(d) Select Time Step from the Get Data Every drop-down list.
(e) Select Phases... from the Field Variable drop-down lists.
(f) Select phase-2 from the Phase drop-down list.
(g) Select fluid riser from the Cell Zones group box.
(h) Click OK to close the Volume Monitor dialog box.
3. Initialize the solution.
Solution Initialization
(a) Select all-zones from Compute from drop-down list.
(b) Click Initialize.
Ensure that phase-2 Granular Temperature is not set to zero.
4. Run the calculation for 100 iterations.
Run Calculation
(a) Enter 0.001 for Time Step Size (s) and 100 for Number of Time Steps.
(b) Enable Data Sampling for Time Statistics.
(c) Enter 50 for Max Iterations/Time Step.

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(d) Set Reporting Interval to 5.

(e) Click Calculate.
The 0monitor plot is used to confirm when to start the sampling. Once the
quantities of interest reach a steady value, you can infer that the sampling can
be initialized.
5. Save the case and data files (euler-gran-1.cas/dat.gz).
File Write Case & Data...
6. Calculate further for 1000 time steps by saving transient statistics.
(a) Change the Time Step Size (s) to 0.01 and enter 1000 for Number of Time Steps.
(b) Enable Data Sampling for Time Statistics.
(c) Enter 50 for Max Iterations/Time Step.
(d) Set Reporting Interval to 5.
(e) Click Calculate.
The convergence history of volume fraction on fluid riser after 1000 time steps is
as shown in Figure 2.

Figure 2: Convergence History of Volume Fraction on fluid riser After 1000 Time Steps

7. Save the case and data files (euler-gran-final.cas/dat.gz).

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Step 11: Postprocessing

1. Display contours of Mean Mass Fraction of co.
Graphics and Animations

Contours Set Up...

(a) Enable Filled from the Options group box.

(b) Select Unsteady Statistics... and Mean Mass Fraction of co from the Contours of
drop-down lists.
(c) Select phase-1 from the Phase drop-down list.
(d) Click Display (see Figure 3).

Figure 3: Contours of Mean Mass Fraction of co

2. Similarly, display contours of Mean Mass Fraction of o2.

(a) Select Unsteady Statistics... and Mean Mass Fraction of o2 from the Contours of
drop-down list.
(b) Select phase-1 from the Phase drop-down list.
(c) Click Display (see Figure 4).
(d) Close the Contours dialog box.
3. Display contours of mean temperature of phase-2.
(a) Select Unsteady Statistics... and Mean Static Temperature from the Contours of
drop-down lists.
(b) Select phase-2 from the Phase drop-down list.
(c) Click Display (see Figure 5).

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Figure 4: Contours of Mean Mass Fraction of o2

Figure 5: Contours of Mean Static Temperature of phase-2

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Summary
This tutorial demonstrates the use of heterogeneous reactions for modeling gasification
problems. In this tutorial, only three reactions are used.

Further Improvements
While working on realistic cases, you can include more number of heterogeneous as well as
volumetric reactions. Further, heterogeneous stiff solvers can be used for the stiff reactions.
Instead of using the UDF for heterogenous reaction rate you can use arrhenius-rate for
Reaction Rate Function.

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