CHEMCAD reactor design tutorial

Consider a hydrogen/nitrogen feed stream with the following

properties
Temperature 500 K
Pressure 100 atm
Composition 20 mole% N2, 80 mole% H2
Flow rate 1000 kgmol/hr
In this sequence of CHEMCAD design examples, we examine several
different approaches to designing a reactor to carry out ammonia
production by the Haber process:
N2 + 3H2 <==> 2 NH3
The reactor specifications are as follows
Adiabatic reactor
Pressure 100 atm
Pressure drop 1 atm
Molar conversion of N2 0.5

Stoichiometric/Equilibrium reactor design procedure

1. Start the CHEMCAD application; choose menu item File ->
New Job and save as a folder on your computer's desktop.
2. Select the arrow from the top-left corner of the main palette,
then click on Stoichiometric or Equilibrium reactor. Click add
main symbol and place the reactor.
3. Then place, by selecting from the main palette, the input
arrow (red arrow) and output arrow (purple arrow). Place
the arrows accordingly near the reactor.
4. Next use the stream button (second row, and second column
of the main palette) to connect the input arrow to the top of the
reactor, and the bottom of the reactor to the output arrow; blue
dots represent equipment feed streams and red dots represent
equipment outlet streams.
5. Change the pull down menu on the toolbar from flowsheet to
simulation.

6. Select Thermophysical -> Component List and add nitrogen

(46), hydrogen (1) and ammonia (63). Click OK until you are
through all the menus that come up.
7. Choose menu item Format -> Engineering Units to select SI
units for this problem; component flows should be mole
fractions. Also, change pressure to atmospheres. After making
these choices, click OK.
8. Double-click on the square input stream box to specify input
stream properties. Enter the feed properties listed above.
9. Next, double-click on the reactor. For the Stoichiometric
reactor specify the following:
o Specify thermal mode to adiabatic;
o Select nitrogen as the key component; set fractional
conversion to 0.5;
o Specify the following stoichiometric coefficients:
hydrogen: -2; nitrogen: -1; ammonia: 2;
o Set reactor pressure to 100 atm.
10.
The stoichiometric reactor can only specify one reaction;
for more reactions, one must use the equilibrium reactor
module. For the Equilibrium reactor specify the following:
o Specify the number of reactions as 1;
o Set pressure and pressure drop;
o Specify the reaction to take place in the vapor phase;
o Specify thermal mode to adiabatic;
o Choose reaction conversion, then [OK]
o Select nitrogen as the key component; set fractional
conversion to 0.5;
o Specify the following stoichiometric coefficients:
hydrogen: -2; nitrogen: -1; ammonia: 2;
11.
From the main menu, select Run -> Run All; correct
errors, if any.
12.
From the solution report obtained from Output ->
Report click on the Calculate and Give Results button.
Note that reaction information in the Equilibrium reactor is similar in
form to that used for reactive distillation in the SCDS (distillation)
column module.

Gibbs reactor design procedure

1. Start the CHEMCAD application; choose menu item File ->
New Job and save as a folder on your computer's desktop.
2. Select the arrow from the top-left corner of the main palette,
then click on Gibbs reactor. Click add main symbol and place
the reactor.

3. Then place, by selecting from the main palette, the input

arrow (red arrow) and output arrow (purple arrow). Place
the arrows accordingly near the reactor.
4. Next use the stream button (second row, and second column
of the main palette) to connect the input arrow to the top of the
reactor, and the bottom of the reactor to the output arrow; blue
dots represent equipment feed streams and red dots represent
equipment outlet streams.
5. Change the pull down menu on the toolbar from flowsheet to
simulation.
6. Select Thermophysical -> Component List and add nitrogen
(46), hydrogen (1) and ammonia (63). Click OK until you are
through all the menus that come up.
7. Choose menu item Format -> Engineering Units to select SI
units for this problem; component flows should be mole
fractions. Also, change pressure to atmospheres. After making
these choices, click OK.
8. Double-click on the square input stream box to specify input
stream properties. Enter the feed properties listed above.
9. Next, double-click on the Gibbs reactor. Specify the thermal
mode to adiabatic. Set the reaction phase to [1 Vapor or mixed
phase] and press OK and OK at the Component Element Matrix.
10.
From the main menu, select Run -> Run All; correct
errors, if any.
11.
From the solution report obtained from Output ->
Report click on the Calculate and Give Results button.

Kinetic reactor design procedure - PFR with zeroeth

order reaction
1. Start the CHEMCAD application; choose menu item File ->
New Job and save as a folder on your computer's desktop.
2. Select the arrow from the top-left corner of the main palette,
then click on Kinetic reactor. Click add main symbol and
place the reactor.
3. Then place, by selecting from the main palette, the input
arrow (red arrow) and output arrow (purple arrow). Place
the arrows accordingly near the reactor.
4. Next use the stream button (second row, and second column
of the main palette) to connect the input arrow to the top of the
reactor, and the bottom of the reactor to the output arrow; blue
dots represent equipment feed streams and red dots represent
equipment outlet streams.
5. Change the pull down menu on the toolbar from flowsheet to
simulation.

6. Select Thermophysical -> Component List and add nitrogen

(46), hydrogen (1) and ammonia (63). Click OK until you are
through all the menus that come up.
7. Choose menu item Format -> Engineering Units to select SI
units for this problem; component flows should be mole
fractions. Also, change pressure to atmospheres. After making
these choices, click OK.
8. Double-click on the square input stream box to specify input
stream properties. Enter the feed properties listed above.
9. Next, double-click on the Kinetic reactor and specify the
following:
o On page 1 of the specifications set the number of
reactions to 1, pressure to 100 atm, pressure drop to 1
atm, and select Standard kinetic expression;
o Specify the reactor as a PFR with vapor phase reaction
only, adiabatic operation;
o Set the switch to Specify volume, Calculate
conversion and set the reactor volume to 10 m3;
o On page 2 set the Frequency factor to 5 and Activation
energy to 1e-20 (CHEMCAD will treat these essentially as
zero); leave all other reaction parameters blank except
the stoichiometry coefficients which should be set to -3
for hydrogen, -1 for nitrogen, and 2 for ammonia; for
these components, set the respective Exponential
coefficient to 1e-20 (again, to force the values to zero);
o On page 3 (More specifications) set the reaction units to:
Concentration flag to moles/vol, volume to m3, time to
hrs, Activation energy to K Joules, molar flow to K moles,
and mass flow to kg.
10.
From the main menu, select Run -> Run All; correct
errors, if any.
11.
From the solution report obtained from Output ->
Report click on the Calculate and Give Results button.