ChemCAD Tutorial

ChBE 431
To log in:
1. On the computers with blue tape on the monitors in 96 RAL (in the back of the
room), type in the login and password given to you in class. Under options,
specify Chemeng8, click OK.
2. You should see a ChemCAD5 icon on the screen. Also you should see a
377groupxx hard drive on the desktop. You can save your files in this location,
but you must be in 96 RAL and on one of the computers with blue tape on them in
order access the files.
3. Double click on ChemCAD5
Sample process:
Tolulene Hydrogen Benzene Methane
kcal
30
mol ) P 0.5
rate 8 X 10 7 exp(
tol
RT

We want to run this reaction in a reactor at 400C and 10 bar. Lets design the reactor.
1. At the white screen that tells you about license agreements, go to File => New
Job. Save wherever appropriate. I recommend you save on an external device so
no one else deletes your PFD. When you do this, make a quick 2 minute PFD,
save it and then try to open it on another computer, just to make sure your device
will save the ChemCAD PFD.
Important Hint! Save early and save often! You should really save every version under a
different name so you can go back to it in case the program flakes out. This will happen!
2. Notice the palette and all of the streams and pieces of process equipment you can
use. Go through each by dragging with the cursor to see what each symbol stands
for. Some of these symbols can be right-clicked and can give you yet another
palette with more options. (The distillation, heat exchanger, and reactor symbols
are like this.)
3. Go to Format => Engineering Units. Choose the engineering units you want. You
can at any time go back and change these engineering units. You should click on
Metric since were using bars and kcals in this example. Click OK.
4. Left click on Kinetic Reactor #1 and left click on the white space to drop it.
5. Left click on the red feed arrow and then drop that on the screen to the left of the
reactor.
6. Left click on the purple product arrow and then drop that to the right of the
reactor.

7. Now connect the feed and product streams to the feed and product ports of the
reactor by left clicking on the streams symbol from the palette, then left click
on the right side of the red arrow, then left click on the left side of the reactor.
The stream should have connected the two. Do the same thing with the purple
product stream.
HINT: To delete a stream or a process unit, make sure you are in Flowsheet Mode,left
click on the stream or process unit, then right click on it, then go to delete.
8. Switch from Flowsheet to Simulation mode. This can be done with the dropdown tool in the center of the toolbar.
9. Go to Thermophysical => Component List. Add all chemicals that will be used in
the whole process (except for cooling water for heat exchangers and fuel for fired
heaters). Be sure to include inerts like nitrogen and argon. Here we add four
components to the left side toluene, hydrogen, benzene, and methane. Be sure
to click Add and not Insert to add the components to the list. Note, you can
also do a search to find these on this screen. Click OK.
10. The Thermowizard pops up. Tell it the temperature and pressure ranges for the
whole process. Were probably going from 25 C to 400 C and 1 bar to 10 bar.
Ignore the bip threshold. It specified UNIFAC and LATE as best models. This
may or may not correct, its up to you to decide and to go into help and figure
out as much as you can about these models. This model specification is the most
important part of the entire PFD. It can cause you hours and hours and hours of
extra work if its not correct (or the best model to use in the situation youre in.)
Click OK on the choice if you agree with it. You can always go back and change
your choice of enthalpy and K value model by going to Thermophysical =>
Enthalpy and Thermophysical => K-Values. Pay attention to any warnings.
These are just warnings, they may not mean that the whole process model is
incorrect.
11. Double click on the stream connecting the red arrow to the reactor. (Click on the
1 inside a square.)
12. Specify: the name of the stream, and two of these three: Temperature, Pressure,
Vapor Fraction. Also specify the feed flowrates of tolulene and hydrogen.
ChemCAD will calculate the enthalpy and the total flowrate when you hit
Flash. Hit Flash to see the enthalpy. It should be a positive number, but
sometimes its negative. Sometimes when its negative this is a bad sign (like,
bad model), sometimes when its negative, its actually OK. (Im not sure why.)
13. Double click on the reactor.
Number of reactions
1
Pressure
10 bar
Pressure drop
you decide
Kinetic Rate Expression
User Specified
Reactor Type
you decide
Vapor Only, Liquid etc.
click on one
Isothermal/Adiabatic
choose one, if isothermal, put in Temp
Specify Volume/Calc conversion

You can have ChemCAD calculate conversion from volume or calculate

volume from conversion. I would recommend you start with calc. conversion from
volume because its hard to specify a particular conversion the first time you run a
PFD (sometimes.) Start with a volume of 5 m3.
Go to More Specifications

Specify length/diameter of tubes if you want, you dont have to if youre

using a packed bed.
Reaction engineering units specify the units of the kinetic parameters here.
For example, if the rate constant is in 1/sec, pick sec under time unit. If the
activation energy is in kcal, then choose kcal under Activation E/H. If the rate
expression is in terms of pressure, choose partial pressure under concentration
flag. Make all units consistent. (If youre using metric units, choose m3 as
your volume unit, kg as your mass unit.)
Ignore temp reference. Ignore calculated variables. These will be calculated
for you by ChemCAD.
Edit reaction number put 1
Click OK

Under Kinetic Data

Put in activation energy (no minus sign) and prefactor (no minus sign).
Ignore heat of reaction and beta factor
Under components, select a component and specify stoichiometric factor.
For example, for toluene and hydrogen choose -1 (because theyre
reactants), but for benzene and methane put 1
Ignore the other stuff
Click OK

Under User Rate Expressions

Go to Rxn 1
Put in a name for the reaction
In the space, put in the kinetic rate expression. You can do this by double
clicking on terms in the list. For our system,
RxnRate001 = FF*ExpERT*P004^0.5
should by what you have in the space.
(Assuming partial pressure of Toluene is P004 in the list)

14. Now you are ready to try to have ChemCAD converge the mass and energy
balances. Go to Run => Run All to run the simulation. If you do that and you get
an arrow right away, it has converged. Many times you will get an hour glass and

then an arrow. The arrow means its converged. If you get an error box, that
means it didnt converge. You can now look at the results.
15. Go to Results => Stream Compositions => All streams. This will tell you the
compositions of all of the streams. This is your stream table (important table.)
Notice that most likely some of the toluene and hydrogen reacted to form some
benzene and methane. Maybe its not as much benzene and methane as you
wanted. You can now go back and try to respecify the reactor volume or the
flowrate going into the reactor or whatever you would like to change.
16. To respecify the flow, double click on the stream and change the flowrate of
hydrogen and toluene to 1 order of magnitude less. Click OK. Go to Run => Run
All and check the results. Notice that more of the toluene and hydrogen reacted
that time.
To add a distillation column:
17. In flowsheet mode, left click, then right click stream 2. Go to delete. Now go to
the palette and find Shortcut Column. Right click on it. Drop Shortcut Column in
between the reactor and the purple arrow. Add another product arrow. Connect
the streams.
18. In Simulation mode, double click on the column.
Specify a mode (2 seems to work well most of the time, you can try the
other two as well).
Select a condenser type
Select a column pressure
Select either R or R/Rmin. (Selecting R/Rmin is oftentimes easier.)
Select a light key component (what you expect to mostly come off the top)
and heavy key component (the most abundant component you expect in
the bottoms).
- Light Key Split should be between 0.5 and 1 because it is the
fraction of the light key component in the distillate
- Heavy key Split should be between 0-0.5 because it is the
fraction of the heavy key component in the distillate
Leave the rest blank.
19. Run => Run All and check stream compositions to see what came out. Double
click on the distillation column to see what the feed stage, reflux ratio, etc. were.
20. If everything seems reasonable and you have the separation that you want, go to
step 21. If not, experiment with the variables you can change until you get the
desired separation.
21. Write down everything in the calculated results section of the Shortcut Column.
Also write down the number of stages. You can also get this information from

Results => Unit Ops. Go to the stream table and write down the distillate and
bottoms flow rates.
22. Go to Plot => TPxy and make a Txy diagram for benzene and toluene (or
whatever your top and bottom components were) at the pressure youre running
the column under. Look at the Txy diagram and check for unusual spikes or
discontinuities. Spikes or discontinuities mean theres a problem with the model
most likely. Look at the boiling points according to the Txy diagram. Do they
make sense? Check on ChemFinder or NIST Webbook just in case. Write down
the boiling points for toluene and benzene (or whatever is coming off the top and
bottom.) These temperatures will be the top and bottom temperatures in the
distillation column (approximately.)
23. Go back to the flowsheet, go into Flowsheet mode and swap the shortcut column
with Tower #1. You can do an equipment swap by selecting a piece of
equipment, right clicking on it and selecting Swap Unit.
24. In Simulation mode, double click on the distillation column.
-

Under General, specify condenser type, number of stages, and feed tray.
Use the information from the shortcut column.

Under Specifications, specify something under Condenser and Reboiler

Modes. You must specify one for each. This can be reflux ratio, bottoms
mole fraction, etc. Use the information from the shortcut column. I
recommend trying reflux ratio as the condenser mode. Do not try to
specify top *and* bottoms mole fractions right away because it may not
converge.

Under Convergence, specify the distillate flow rate and reflux flow rate.
Remember reflux flow rate is RR*Distillate Flow Rate. Also specify top
and bottom column temperatures. Leave everything else blank.

Ignore Cost Estimation

25. Run => Run All. If you get an error such as singular loop matrix that means it
most likely couldnt close the mass balance. This is perhaps because you were
too demanding with the mole fraction request. Go back and try again.
Putting in a recycle stream
If the purple product stream you want to recycle has a relatively small flow rate (<
3% of the feed stream), just delete the purple arrow, put in a mixer before the reactor
and mix the recycle stream with the feed stream.

If its a pretty huge stream, you must first put in a fake red stream into a mixer
which mixes with the reactant feed. Then increase its flow rate so that it looks like
the stream that you want to recycle. Do this slowly until the streams look alike (in
terms of flow rates.) When the fake red stream looks like the purple stream that you
want to recycle, delete the red fake arrow and the purple arrow and just connect the
product stream with the reactant stream using a mixer.
Good luck!!
Marina Miletic
February 3, 2005