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Modeling Surface Chemistry
Parameter	Ga_s	As_s	Ga	As
L-J Characteristic	0	0	0	0
Length
L-J Energy Para-	0	0	0	0
meter

f.Modify the material properties for As_s, Ga, and As as shown in Table 15.5: Properties of Species (p. 519).

g.Close the Create/Edit Materials dialog box.

15.4.6. Specifying Boundary Conditions

1. Set the conditions for velocity-inlet.

Setup → Boundary Conditions → velocity-inlet Edit...

a.Retain the default selection of Magnitude, Normal to Boundary from the Velocity Specification Method drop-down list.

b.Retain the default selection of Absolute from the Reference Frame drop-down list.

c.Enter 0.02189 m/s for Velocity Magnitude.

d.Click the Thermal tab and enter 293 K for Temperature.

e.Under the Species tab, set the Species Mass Fractions for ash3 to 0.4, game3 to 0.15, and ch3 to

0.

The mass fraction of hydrogen is 0.45, but there is no need to specify this since it is the last species in the mixture.

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Setup and Solution

f. Click OK to close the Velocity Inlet dialog box.

2.Set the boundary conditions for outlet.

Setup → Boundary Conditions → outlet Edit...

a. Retain the default settings under the Momentum tab.

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b.Under the Thermal tab, enter 400 K for Temperature.

c.Under the Species tab, set the Backflow Species Mass Fractions for ash3 to 0.32, game3 to 0.018, and ch3 to 0.06.

Since a certain amount of backflow is expected in the flow regions around the rotating shaft, you should set the realistic backflow species mass fractions to minimize convergence difficulties.

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Setup and Solution

d. Click OK to accept the remaining default settings.

3.Set the boundary conditions for wall-1.

Setup → Boundary Conditions → wall-1 Edit...

a. Click the Thermal tab.

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i.Select Temperature in the Thermal Conditions group box.

ii.Enter 473 K for Temperature.

b. Click OK to close the Wall dialog box.

4.Set the boundary conditions for wall-2.

Setup → Boundary Conditions → wall-2 Edit...

a.Click the Thermal tab.

i.Select Temperature in the Thermal Conditions group box.

ii.Enter 343 K for Temperature.

b.Click OK to close the Wall dialog box.

5.Set the boundary conditions for wall-4.

Setup → Boundary Conditions → wall-4 Edit...

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Setup and Solution

a.Select Moving Wall in the Wall Motion group box.

The Wall dialog box will expand to wall motion inputs and options.

b.Select Absolute and Rotational in the Motion group box.

c.Enter 80 rad/s for Speed.

d.Retain the other default settings.

e.Click the Thermal tab.

i.Select Temperature in the Thermal Conditions group box.

ii.Enter 1023 K for Temperature.

f.Click the Species tab.

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i.Enable Reaction.

ii.Retain the selection of gaas-ald from the Reaction Mechanisms drop-down list. g. Click OK to close the Wall dialog box.

6.Set the boundary conditions for wall-5.

Setup → Boundary Conditions → wall-5 Edit...

a.Select Moving Wall in the Wall Motion group box.

b.Select Absolute and Rotational in the Motion group box.

c.Enter 80 rad/s for Speed.

d.Click the Thermal tab.

i.Select Temperature in the Thermal Conditions group box.

ii.Enter 720 K for Temperature.

e.Click OK to close the Wall dialog box.

7.Set the boundary conditions for wall-6.

Setup → Boundary Conditions → wall-6 Edit...

a.Click the Thermal tab.

i.Select Temperature in the Thermal Conditions group box.

ii.Enter 303 K for Temperature.

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