Episode 58 : Tools Integration Examples * Separation of a binary mixture of Acetone-Chloroform (Determine the optimal separation scheme) * Separation of the mixture components from the reactor effluent stream containing the reactants and products for esterification of methanol with acetic acid (Determine a feasible separation sequence) SAJJAD KHUDHUR ABBAS Ceo , Founder & Head of SHacademy Chemical Engineering , Al-Muthanna University, Iraq Oil & Gas Safety and Health Professional – OSHACADEMY Trainer of Trainers (TOT) - Canadian Center of Human Development

1. SAJJAD KHUDHUR ABBAS
Ceo , Founder & Head of SHacademy
Chemical Engineering , Al-Muthanna University, Iraq
Oil & Gas Safety and Health Professional – OSHACADEMY
Trainer of Trainers (TOT) - Canadian Center of Human
Development
Episode 58 : Tools
Integration
Examples

2. Tools Integration: Examples
Lecture 10
Problem Solution Through ICAS

3. Tools Integration (ICAS): Two Examples
* Separation of a binary mixture of
Acetone-Chloroform (Determine the
optimal separation scheme)
* Separation of the mixture components
from the reactor effluent stream containing
the reactants and products for
esterification of methanol with acetic acid
(Determine a feasible separation sequence)

4. Separation of Acetone-chloroform
*Analyze the mixture to generate more
information (this will help to define the
issues or intents)
* Generate positions for each issue ,and,
arguments (criteria) for each position
* Test the positions through
simulation/analysis and make the selection
(step) to obtain the artifact

5. ICAS: TOOLS (Use only the underlined features)
* Integrated Option/Stand-alone tools
Integrated Option
Modeling, simulation, toolbox (properties utilities,
synthesis, modeling, solvent design, data/parameter
estimation)
Stand-alone
ProPred, ProCamd, ModGen, ProSyn, Data
For more details visit http://www.capec.kt.dtu.dk/Software/ICAS-and-its-Tools/

6. Problem Solution Steps
Problem Definition in ICAS (use of thermo-utilities)
1. Enter the ICAS main screen
2. Draw a stream
3. Select the compounds in the mixture (if
compounds are not available in the database, use
ProPred to estimate properties)
4. Define the stream (stream specification page)
5. Select calculation options
6. Select thermo-model options
7. Start the computations

7. In the following pages, use of ICAS and PDS are illustrated for acetone-methanol.
On the ICAS main screen, draw a stream, then click on the icon for compounds
selection

8. Select acetone and chloroform and click on OK. Double click on the compound to see their
pure component properties.

9. On return to the ICAS main screen, double click on the stream. The mixture
specification screen appears. Give T, P & x. Click on on the top left hand
corner

10. The calculation options are selected. Simulation is started by clicking on
Plots are obtained by clicking on . Before this, options under “what to
plot needs to be selected.

11. Before the calculations can be started, thermo-models must be selected. First
enter the “selection of thermodynamic model” menu.
Then click on “Gamma-Phi” and
then “Select Liquid Phase Model”
and then select Org UNIFAC VLE
and then “default” before
returning to the “property utility”
menu by clicking OK

12. VLE-phase diagram (T-xy) for acetone-chloroform is shown below.
Repeat these calculations at different pressures, for example, at 0.5 atm
and 5 atm and observe if the location of the azeotrope moves

13. Tools Integration (ICAS): Example-I
Mixture Analysis Results
* Azeotropic mixture
* Pressure does not affect the azeotropic
point significantly
* Totally miscible at azeotrope
New Issue: Separate Chloroform from Acetone
Positions: Distillation (V-L), Pressure-swing
distillation(V-L at varying P), Solvent based
separation(solvent to break azeotrope)
Select (Step): Solvent-based separation
Sub-issue: Select/find solvent

14. Now we will try to find an extractive agent for
separation of the binary azeotrope ! We will use
the CAMD-tool for this purpose. Click on
“CAMD” from the ICAS main screen. The
CAMD main screen will be shown. This screen is
divided into two parts. The left side is used to
define the problem and the right side is used to
show the results. We take the case of Acetone-
Chloroform as an example.

15. Specify “general problem specification” page. We would like to consider
hydrocarbons, alcohols, esters, ketones and aldehydes.

16. Specify “mixture properties” page

17. Specify “azeotrope/miscibility calculation” page. We do not want any
additional azeotrope !

18. Click on “GO” to run. Solution found. Information on the solution is given.
In the background, the performance of water (defined compound) is shown).

19. 2-methyl heptane has been found as a possible solvent

20. Now we exit CAMD and go back to the ICAS main
screen. Then we will add the new compound to the
defined set of compounds. Then we will have a ternary
mixture.
Return to the ICAS main screen and double click on
the stream. The stream specification screen appears.
Give T, P and x. Then click on the “thermo” icon.
Choose the calculation options and run.
We can also go directly to a tool for analysis of ternary
azeotropic mixture (note that we have found a
“cleaner” solvent - benzene is a known solvent !)

21. Tools Integration (ICAS) : Example-I
Issue: Solvent-based separation (vapor-liquid)
Positions: Benzene (known), 2-methyl heptane
(determined through CAMD)
Arguments: Both solvents satisfy solubility
properties; benzene has environmental
problem, 2-methyl heptane does not have such
a problem
Select (step): Extractive distillation with 2-
methyl heptane
* We will now test (validate) the selection

22. Figure shows the ternary diagram plus location of azeotropes and residue curves
obtained through PDS

23. The final step of the exercise is to verify by
simulation if the new solvent performs as well as
benzene in separating the mixture of acetone-
chloroform. The flowsheet will consist of two
distillation columns. The first column is the
extractive distillation column while the second
column will recover the solvent and recycle it back
to the first column. Where will acetone and
chloroform come out from (first column or second
column) ? For simulation, Pro-II/Provision has
been used as the simulation engine

24. Figure shows the flowsheet configuration for extractive distillation

25. Computer Aided Process Engineering - Lecture 10 (R. Gani) 24
Steady state simulation results obtained from the simulation engine

26. Tools Integration: ICAS (Example-II)
* Generate information related to issues,
positions, arguments and steps for separation of
the reactor effluent for esterification of methanol
* Define stream (mixture to be separated) in
ICAS
* Click on Process Synthesis in the lower tool-bar

27. A stream with methanol, methyl acetate, water & acetic acid has been defined

28. Within CAPSS, the first step is to perform mixture analysis (click on “mix”). The
screen below shows the results. This is used to define issues, positions, etc.

29. The next step is binary ratio matrix. This information is used to define position-
argument tables. A ratio value >> 1 indicates feasible separation for some separation
technique

30. The next step is to identify the feasible separation techniques (positions) and why they
are feasible (arguments). Note that the feasibility region for the problem can be define
now.

31. Now we make a selection (step) for the first separation task (issue). Click on “add
to flowsheet” to generate the flowsheet. Click on “view” to see mass balance results.

32. Through simple mass balance models, separation of stream 1 (issue) by the selected
separation technique (position) has been computed. This defines the first artifact.

33. Repeating the procedure for each new stream, a feasible flowsheet is generated.
Adding the alternatives to each separation task (issue), a super-structure can be
generated.

34. Tools Integration: ICAS (Example -II)
* The final steps involve test/validation
(with a simulation engine)
* The test validation may include
constraints related to environment, energy,
operation/control in addition to product
purity specifications.

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