Mass Transfer

Process Simulation

Colin S. Chip Howat Ph.D., P.E.

John E. and Winifred E. Sharp Professor Kurata Thermodynamics Laboratory Department of Chemical & Petroleum Engineering University of Kansas

Chemical Engineering Practice

This is a tool, albeit broken!

Chemical Engineering Practice

This, too, is a tool!

Chemical Engineering Practice

The trick to using chemical engineering tools effectively is to use the proper tool for the task at hand ~ AVOID OVERKILL!

Chemcad
Process Simulation

This is the opening screen for Chemcad 4. I know that you have used Chemcad 5. I will be, too. Unfortunately, one of the frustrating aspects of Chemcad or any licensed software is the authorization. On 2/11/01 my authorization of 5 failed. We will use Chemcad 5. Conceptually, though, the process is the same no matter the package being used.

(As I prepared lecture last night, Chemcad 5 authorization failed. These slides are from CC4.)

Chemcad
Process Simulation

There are generally a series of six steps that you will follow when setting up a flowsheet for simulation. Remember that the simulation should be a confirmation of what you suspect is true. If the simulation is taking inordinate time, consider using another tool.

Directory Designation Job Designation Component Identification Thermodynamics Selection Flowsheet Development Stream Input Equipment Specification Calculation Recording Evaluation Re-specification/Resimulation, as necessary

Any time that you approach a simulation problem, you should approach it in the same way that you would approach a laboratory experiment! Do fall to the Song of the Lorelei!

Directory Designation
Process Simulation

The directory should be unique to you. You can save it to a ZIP drive, your user-directory or the default. You must keep track of where you keep your jobs. The JOB is the study, at hand. It can consist of a variety of CASES which may use the same properties and options but have special aspects that require separate study. When beginning, you start with a NEWJOB.

Job Designation
Process Simulation

This is the default screen. If you are using a common directory, you may have a variety of jobs shown. In this case, I am using a new directory for this class. The next slide shows a different directory.

Job Designation
Process Simulation

This is my default directory that I use for a variety of jobs. However, for this class I am setting up a special directory for all simulations. If you use the default directory, everyone will have access to your work, to use and modify as they see fit.

Component Identification
Process Simulation

The components are stored as part of the library. This is accessed under the Chemcad 4 component option and the equivalent in Chemcad 5. There is no benefit to using more components than you need. Beware! You do not know where the properties came from. Therefore, use the library with caution.

Component Identification
Process Simulation

The components can be listed by entry number, as in the right hand slide. They can also be listed by formula and synonym. You can have as many components as you want. Lets look at problem 4.19 which is the homework for Wednesday. I need benzene (a carcinogen) and toluene.

Component Identification
Process Simulation

These easiest way to list them when the components are relatively simple, is by synonym. Then, you can type in the name, or part thereof, to search for the chemical of interest. When it is found, add it to the list. Then, search for another.

Component Identification
Process Simulation

I have found benzene and toluene. This completes the list. The most difficult part of the process simulation comes next. This is the selection of the thermodynamics. As I have said in class, THEMODYNAMICS RULES! Failure to heed this will result in inaccurate simulations.

Thermodynamic Selection
Process Simulation

I would avoid using the expert option. This is a cop-out of your responsibilities as a chemical engineer. You do not know the selection process. I strongly recommend that you make the decision as to what you think is the applicable option. For most systems, you can use latent heat for enthalpy or SRK if the material is noncondensable. Lets focus on K-values!

Thermodynamic Selection
Process Simulation

Look at all of the options from which you can choose! Which one applies? Answering that is part of the engineering!

Thermodynamic Selection
Process Simulation

I have chosen UNIFAC because this is a conventional hydrocarbon system which should be properly represented by the structural groups included in UNIFAC. Regular solution theory could also have been chosen. The best is to have data but that is overkill for this homework problem.

Flowsheet Development
Process Simulation

I suspect that there is a major difference between 4 and 5 here. The next step is to select the unit operations that you will be using for the problem. In 4, you move to the draw flowsheet screen by selecting the T-square icon. All streams begin and end at a unit operation. For a flash, I need a feed, two products and a flash.

Flowsheet Development
Process Simulation

Once I have selected my unit operations, I need to select the streams. I believe that the flowsheets should be drawn neatly. However, when setting up initially, draw them quickly and edit later. Focusing on the neatest layout before you have developed your entire flowsheet will cost you too much time.

Flowsheet Development
Process Simulation

I have completed the flowsheet and am now ready to simulate the flash. Note how the feed is connected from a feed unit operation to the flash. The products leave the flash and connect to the product unit operation. I try not to clutter my flowsheets with unit operation names and numbers. My formal flowsheet is hand or CAD drawn. This flowsheet is merely a tool.

Stream Input
Process Simulation

These are my default units. When you set up your directory, you can set units before building a flowsheet. You can also change them within a flowsheet to the values you wish. There is also an option to set units for stream editing allowing you to enter mole fractions, weight fractions etc.

Stream Input
Process Simulation

The stream of interest is chosen by merely clicking on it. I input the conditions that I wanted. Note that no temperature is given in the problem statement. I arbitrarily selected one and a corresponding pressure. I then selected FLASH to see if the input was clean, i.e. gave the conditions that I wanted. When it did, I had entered the feed properly.

Equipment Specification
Process Simulation

Each piece of equipment has a set of specifications that you can choose from. Many are seductive. The purpose of this problem is to determine the recovery of benzene in the vapor when 90% of the toluene is recovered in the liquid.

This problem is necessarily iterative. I will iterate on the V/F ratio. I will keep a run log in order to record my progress and to minimize the number of simulations.

Equipment Specification
Process Simulation

Since the calculation is to be done at atmospheric pressure, I have selected 14.696 psia. It should be no surprise that there are two specifications to be made on the flash. You have 3C+10 variables and 2C+6 equations. Once C+2 feed specifications are made, you have 2 specs left. I am merely guessing V/F of 0.5 for this calculation.

Calculation
Process Simulation

Once you have set up the flowsheet, you can run it. This is a simple flowsheet with one operation. So, running all is OK. However, for complex flowsheets, you can save time by focusing only on those operations that you are interested in. In that case you select specific unit operations. This also helps when setting up a flowsheet that has multiple recycles.

Calculation
Process Simulation

The recovery of toluene is only 58.9%. Therefore, I will need to lower the V/F in order to recover more in the liquid. You MUST keep a run log! There are no exceptions. You are to approach process simulation as if it were a laboratory experiment. You write each of your observations down and state what you will adjust and why. This must accompany any homework or project work.

Recording
Process Simulation The run log is a recording of all simulations that you make. It contains the target values for the variables, the independent specifications that you are varying and the results. In addition, after each simulation, it includes the observations and the reason for the next adjustment.

Specifications V/F ... Target 0.5

...

0.2 0.151

Dependent Variables %Tol ... ... 90% 58.9 Too little toluene. I need more liquid. Decrease V/F 85.6 Decrease V/F to .151 by linear interpolation. 89.4 OK. Close enough for these purposes.

Benzene recovery in the vapor is:21.9% (Note that this is with UNIFAC. The results would be different with another solution model. Scary, huh?)

Evaluation
Process Simulation This is a straightfoward problem. Consequently, the results are fairly easy to evaluate. However, if we had a more complex flowsheet, we would need to evaluate each stream against each desired specification. These may include compositions, recoveries, temperatures, percentage conversions etc. We would also need to evaluate the sensitivity of our results against the uncertainties in the underlying data base. For example, if I choose Regular Solution with the previous V/F, the toluene and benzene recoveries are 89.5% and 22.0% in the liquid and vapor, respectively. Ideal solution gives 89.6 and 22.2%, respectively. There isnt much difference here, but suppose that this were a nonideal system? I also leave it to you to see if the computed temperatures have changed.

Re-specification/ Re-simulation

Process Simulation

Often, flowsheet modifications are required as you learn more about the process. This will require editing, respecification and resimulation. For example, if one stage does not give the benzene recovery that you want, perhaps two stages would be better?

Reporting
Process Simulation Whenever you report simulation data, be selective. Hundreds of pages of output unless a final detailed design run, are useless. Always include the cover sheet which gives the specifications. Always include the equipment specification sheet. Include the streams of interest in the units of interest. Heavily annotate by hand the output to direct the readers attention to what you want them to know! Undocumented output is useless and unacceptable in professional practice, i.e. in this class and elsewhere.

Good Luck and Good Simulating!

Component Identification
Process Simulation

This is Chemcad 5 component selection. The screen is similar to that used for Chemcad 4. The concept is the same.

Thermodynamic Selection
Process Simulation

In Chemcad 5, the thermodynamic selection and the component selection are in the same pull down menu. Other than that, it is the same.

Thermodynamic Selection
Process Simulation

In Chemcad 5, you will note that the options appear to be the same with only slightly different formatting.

Flowsheet Development
Process Simulation

In Chemcad 5, the flowsheet building is accessed by pressing the S/G button. Unlike CC4, you will see a pallet on the screen. This contains the unit operations of interest. As before, I will use a flash.

Flowsheet Development
Process Simulation

Building the flowsheet is essentially the same with the exception that instead of two separate menus for streams and unit operations, they all come up on one screen. The unit is selected and placed on the flowsheet with a left click. Streams are added. When finished, right click. Once finished, press S/G to return to the simulation.

Stream Input
Process Simulation

To reach the stream of interest, you need to press the Specifications button. You can then select the stream of of interest. While the screen looks different, the input is the same.

Equipment Specification
Process Simulation

You will see that the input to the flash is equivalent, as well. Do no be fooled by the changes in format. Know what you need to do and you will find that the simulation is easily accomplished.

Calculation
Process Simulation

Is this the same result?

Good Luck and Good Simulating!