SAJJAD KHUDHUR ABBASCeo , Founder & Head of SHacademyChemical Engineering , Al-Muthanna University, IraqOil & Gas Safety and Health Professional – OSHACADEMYTrainer of Trainers (TOT) - Canadian Center of Human Development

Episode 58 : Tools Integration Examples

Tools Integration: Examples

Lecture 10Problem Solution Through ICAS

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)

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

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/

Problem Solution Steps

Problem Definition in ICAS (use of thermo-utilities)1.Enter the ICAS main screen

2. Draw a stream3.Select the compounds in the mixture (if

compounds are not available in the database, useProPred to estimate properties)

4. Define the stream (stream specification page)5. Select calculation options

6. Select thermo-model options7. Start the computations

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

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

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

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.

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

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

Tools Integration (ICAS): Example-IMixture Analysis Results

* Azeotropic mixture* Pressure does not affect the azeotropic

point significantly* Totally miscible at azeotrope

New Issue: Separate Chloroform from AcetonePositions: 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

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.

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

Specify “mixture properties” page

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

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

2-methyl heptane has been found as a possible solvent

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 !)

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

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

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

Figure shows the flowsheet configuration for extractive distillation

Computer Aided Process Engineering - Lecture 10 (R. Gani)

24

Steady state simulation results obtained from the simulation engine

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

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

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.

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

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.

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.

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

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.

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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