Making models robust
gPROMS Process Training
Making models robust
Making models robust
Phthalic anhydride synthesis
Objectives
The aim of this hands-on-session is to help the steady-state simulation of a cooled tubular reactor
initialise properly, by using initialisation procedures.
The initialisation procedure to be developed in this exercise consists of two steps:
1. Solve a simplified problem without reactions using poor initial guesses
2. Solve the full problem with reactions using the solution from step 1 as an initial guess
Things to do
1. Open the template project file ‘Starter 205 Exercise 1.gPJ’ and save it under a new name.
2. Run the simulation. The simulation will fail during the initialisation calculation due to inadequate
initial guesses. You will therefore create an initialisation procedure to aid the initialisation of the
model.
3. Open the model tubular_reactor_2D on the gPROMS language tab.
4. Define a new SELECTOR (after the VARIABLE section) with two branches: reactions_on and
reaction_off:
5. Locate the equation for the molar reaction rate. The original equation will be used for the
“reactions_on” branch and a new equation will be added for the “reactions_off” branch, where the
reaction rate is equated to zero.
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6. Define a new initialisation procedure:
• Add an INITIALISATION_PROCEDURE section at the end of the MODEL
• Add a START section and turn the reactions off
• Add a NEXT section where the reactions are turned on using a discrete jump
Next, you will need to include a reference to this initialisation procedure in the composite model
cooled_tubular_reactor and in the process simulate_cooled_tubular_reactor.
7. Open the model cooled_tubular_reactor on the gPROMS language tab. Add an initialisation
procedure that uses the default initialisation procedure defined in the component model above.
8. Open the process simulate_cooled_tubular_reactor on the gPROMS language tab, right-click
anywhere in the language section and select “Include Initialisation Procedure”. This will
automatically generate an initialisation procedure in read-only format.
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Making models robust
9. Run the process. Make note of the CPU time.
You will now use the solution from this calculation to initialise the model directly.
10. Copy the saved variable set “Simulate_cooled_tubular_reactor_InitialGuess” from the Results
folder in the case file created and paste it into your working project. This will automatically create a
“Saved Variable Sets” folder.
11. Open the process simulate_cooled_tubular_reactor on the gPROMS language tab. Include a
PRESET section (after the ASSIGN section) and use a RESTORE statement to restore the values
from the saved variable set.
12. Run the simulation again, but this time, ignore the initialisation procedure.
13. Make a note of the simulation time and compare with the previous one. Has it improved?
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Making models robust
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