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