SimCentral™ Simulation Platform

CC2 - Cumene Production

Version 4.1
December 2019
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Acknowledgements
CSPARSE
To analyze and report proper variable specification, SimCent ral Simulation Platform makes use of
CSPARSE, a library of direct methods for sparse linear systems by Timothy Davis. CSPARSE is free
software and is distribut ed under the GNU Lesser General Public License
(http://www.gnu.org/licenses/lgpl.html) as published by the Free Software Foundation.
The source code for CSPARSE is available at
http://people.sc.fsu.edu/~jburkardt/c_src/csparse/csparse.html.
KLU
SimCent ral Simulation Platform us es KLU as its linear equation solver. KLU is an open-source solver
package with a focus on solving sparse linear systems of equations. Timothy A. Davis distributes KLU as
part of the SuiteSparse software (http://www.suitesparse.com) under the GNU Lesser General Public
License and a University of Florida copyright.
 SimCentral™ Simulation Platform CC2 - Cumene Production

Contents
Acknowledgements .................................................................................................................. 3
Cumene Production ................................................................................................................. 7
Cumene Production Revision Log ............................................................................................ 7
Summary .................................................................................................................................. 7
Process Description .................................................................................................................. 8
Simulation Model ...................................................................................................................... 9
HXTR Model ..................................................................................................................... 11
Custom Reactor Model ...................................................................................................... 13
Library .............................................................................................................................. 13
Fluids ............................................................................................................................... 13
Model Summary ................................................................................................................ 13
Process Mode ................................................................................................................... 14
Fluid Flow Mode................................................................................................................ 14
Dynamics Mode ................................................................................................................ 14
Results ................................................................................................................................... 14
Results Process Mode..................................................................................................... 14
Fluid Flow Mode................................................................................................................ 17
Dynamics Mode ................................................................................................................ 17
Notes ............................................................................................................................... 19
Snapshots ........................................................................................................................ 20
Excel Report ..................................................................................................................... 20
Referenc es ............................................................................................................................. 20

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Cumene Production
Revision Log
Date Who Change

15 Nov 2017 RC Initial draft for first release.

03 Dec 2018 DHJ CC2 uses standard PFR in Process Library.

22 Aug 2019 YY CC2 uses HXTR in Process Library.

Please note that from time to time we make changes to SimCentral Simulation Plat form and the example
simulations. These changes may not be reflected in this document for every SimCentral Simulation
Platform soft ware release. There may be modeling details t hat are different, screenshots that do not
match, and numerical answers that are different. We will update the examples in a future version of
SimCent ral Simulation Platform.

Summary
This example demonstrates how you can use SimCentral Simulation Plat form to model the cumene
production process. It represents a comprehensive model for steady -state and dynamic studies that
combines custom models for chemical reactions in a tubular reactor, two distillation columns with 40
equilibrium stages in total, and mat erial recycles.
1
The model is based on the detailed process description by Turton et al. and uses the same
specifications as the Turton publication for the feeds, the reaction kinetics for main- and side-reaction,
the reactor design, and the two distillation towers. The steady -state model is complemented by the
2
control scheme suggested by Luyben for this process. The steady-state results reported by Turton are
matched and the control behavior discussed by Luyben is confirmed.
The objective of this simulation is to:
 Model the cumene production process, which converts pure benzene and propylene to cumene.
 Illustrate how you can formulate us er-defined models for reaction kinetics in a plug flow reactor.
 Generat e a heat and material balance for the proc ess that covers the feed section, the reactor
section, and the separation section.
 Validate the proc ess control strategy and prove its robustness against process disturbances.
 Compare its steady-state results and the dynamic performance against the numbers and
performance reported in the referenced sources.

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The following figure illustrates SimCentral Simulation Plat form’s cumene production process.

Figure 1: The Cumene Process Model

Process Description
1
The Cumene production process, described by Turton for a capacity of 100,000 tons per year, consists
of the feed section, a cooled tubular reactor at elevated pressure, and two distillation columns at
atmospheric pressure. We combine fresh liquid feeds of propylene (FeedC3) and benz ene
(FeedBenzene) with recycled, unreacted benz ene (Rec ycleBenz ). The combined feed is then vaporized
(V800), preheated (FE801 and H801), and fed into the gas-phase reactor (R802). We remove the
exothermic reaction heat (HSR802) on the reactor’s shell side to generate high -pressure steam (V804).
We cool the hot reactor effluent against the reactor feed ( FE801) and then feed it to the first column
(T801), which produces a distillate stream of benzene (S12) that we recycle back into the feed section
(Rec ycleBenz). The second column (T802) separates the desired cumene product from
p-diisopropylbenzene, the product of the undesired side reaction.
We apply the following control strategy, suggested by Luyben for this process:
Feed Section
 Cont rol the flow of the fresh propylene feed.
 Regulate the fresh benzene feed by controlling the ratio of the mass rates of fresh propylene and
total benzene (fresh and recycled benzene rates).
 Cont rol the level in the vaporizer by manipulating the heat input.
Reactor Section
 Cont rol the reactor section’s pressure by manipulating the letdown valve opening.
 Cont rol the reactor inlet temperature by manipulating the hot -side utility valve in the feed heater.
 Cont rol the reactor temperature by manipulating the high-pressure steam valve on the shell side. We
model the shell side by using a Drum that represents a boiler.
 Cont roller the level in the boiler by manipulating the inlet value for the boiler feed water.
Purge
 Cont rol the pressure in the flash tank by manipulating the vent valve, thus regulating the purge gas
outlet.

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Separation Section
The two distillation columns have almost identical controls:
 Cont rol the Stage 1 temperature of the benzene column by manipulating the reflux valve.
 Cont rol the ratio of the feed to the reflux rates of the cumene column by manipulating the reflux valve.
 Cont rol the condenser levels by manipulating t he distillate valves, thus regulating the distillate draws.
 Cont rol the condenser pressures by manipulating the cooling water valves.
 Cont rol a stage temperature in eac h column by manipulating the steam supply for the reboilers. For
the benzene column, control the temperat ure for Stage 11. For the cumene column, contr ol the
temperature for Stage 16.
 Cont rol the sump levels by manipulating the outlet valves for the bottom products, thus regulating the
bottom product draws.

Simulation Model
1
The simulation model is based on Turt on’s design except that it also incorporates a feed effluent heat
2
exchanger, as suggested by Luyben . The control scheme is based on Luyben’s control design except
that we manipulate the reflux of the benzene column to control the top stage temperature instead of
manipulating the feed-to-reflux ratio. Similar to Turton’s work, the simulation model also uses SRK
thermodynamics with VLE.
We use the same rate expressions for the surface kinetics report ed by Turt on.
Reaction 1
C3 H 6  C6 H 6  C9 H12
Propylene Benzene Cumene
r1  k1c p cb

 24900 
k1  3.5 104  exp  
 1.987T 
where
r1 is the rate of reaction 1 in mol/(g catalyst)-sec
k1 is the reaction constant for reaction 1
cp is the concentration of propylene in mol/L
cb is the concentration of benzene in mol/L
T is the temperat ure in Kelvin
Reaction 2
C3 H 6  C9 H12  C12 H18
Propylene Cumene p  Diisopropylbenzene
r2  k 2 c p cc

 35080 
k2  2.9  106  exp  
 1.987T 
where
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r2 is the rate of reaction 2 in mol/(g catalyst)-sec

k2 is the reaction constant for reaction 2
cp is the concentration of propylene in mol/L
cc is the concentration of cumene in mol/L
T is the temperat ure in Kelvin
Catalyst
Both reaction rates are specific to the catalyst reference conditions:
Catalyst mass density ( cat )= 1600 kg/m
3


 Catalyst void fraction ( ) = 0.5

To derive the reaction rates for the individual reactants, we must multiply the preceding rate expressions
by the catalyst mass, which relates to the reactor volume, V, the catalyst void fraction,  , and catalyst
density,  cat , as follows:

Gi1  V 1    cat r1

Gi 2  V 1    cat r2
where
Gi1 is the production or consumption rate in kmol/s for component i in reaction 1
Gi2 is the production or consumption rate in kmol/s for component i in reaction 2
V is the reactor volume in m 3
 is the catalyst void fraction
 cat is the density of the catalyst in kg/m3
r1 is the rate of reaction 1 in kmol/(kg catalyst)-sec
r2 is the rate of reaction 2 in kmol/(kg catalyst)-sec
Additional Features
The simulation also includes the following specific elements of SimCent ral Simulation Platform.
 SimCent ral Simulation Platform’s Column model.
 SimCent ral Simulation Platform’s model writing environment, which we use to formulate the
following:
o The kinetics of the chemical reactions.
o The plug flow reactor modeled as an array of reactor elements.
 SimCent ral Simulation Platform’s Stream model, which reports component molar rates that are
important in the context of reaction models.
 SimCent ral Simulation Platform’s Recycle model, which allows you to break recycles for open loop
calculations to initialize recycles in a sequential modular manner. We insert Recycle models into the
following:
o The benzene recycle.
o The thermosiphon circulations for both columns.
 SimCent ral Simulation Platform’s Heat Exchanger (HXTR) model.

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HXTR Model
We use the HXTR model from the Process Library to model the thermosyphon reboiler on the benzene
column and the cumene column.

The two HXTRs are named E804 and E806, respectively, and they have the following characteristics:
 The heat trans fer coefficient is given as the overall heat transfer coefficient.
 The friction loss is proportional to the square root of the flowrate.

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The following figure shows the specifications for the two HXTRs, their inlet and outlet pipes, and the
column sumps that they are connected to.

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Custom Reactor Model

We provide the CumeneRates submodel to formulate the reaction. You can view and edit this custom
model in the simulation-specific library for the example simulation.

We use this custom submodel in the Plug Flow Reactor (PFR) to include the reaction rates, in
kmol/(kg-catalyst)-sec, for the cumene reactor. It includes rates for the following reactions:
 Propylene + Benzene  Cumene
 Propylene + Cumene  p-Diisopropylbenzene

Library
This simulation uses the Process and Controls libraries. It also uses its simulation-specific library for the
custom model described in Custom Reactor Models.

Fluids
This simulation uses the custom fluid named CC2Feed, which is a VLE compositional fluid modeled with
the Soave-Redlich-K wong (S RK) equation of state. It also uses the custom fluid named Dowt hermA,
which is an incompressible liquid.

Model Summary
See Process Mode on page 14 and Dynamics Mode on page 17 for a summary of the design case in
Process mode and the dynamic performance in Dynamics mode, respectively.

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Process Mode
The purpose of P rocess mode is to construct the simulation according to the process conditions provided
1
by Turton and provide mass and energy balances for the simulation.

Fluid Flow Mode

The purpose of Fluid Flow mode is to serve as an intermediate calculation before we run the Dynamics
cases.

Dynamics Mode
The purpose of Dynamics mode is to study and validate the controls strategies according to the case
2
studies reported by Luyben .

Results
Process Mode
The following table summarizes the steady-state results for the simulation (in green) in comparison to the
1
design reported by Turton in the C.14 table in his publication. We achieve good agreements, especially
for the highly temperature-dependent and pressure-dependent reactor product, the resulting benzene
recycle, and the T802 distillate, that is, the cumene product. The obs erved deviations result from
eventual differences in the interaction parameters and the pure component properties.

These results are saved in the Pro 1 snapshot.

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The following figures and tables summariz e the composition and temperature profiles for the reactor,
R802:

Figure 2: Composi tion Profiles for R802

Figure 3: Temperature Profiles for R802

The following figures summarize the temperature and composition profiles for the benzene column,
T801:

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Figure 4: Temperature, Vapor Flow Rate, and Liquid Flow Rate Profiles for T801

Figure 5: Composi tion Profiles for T801

The following figures summarize the temperature and composition profiles for the cumene column, T802:

Figure 6: Temperature, Vapor Flow Rate, and Liquid Flow Rate Profiles for T802

Figure 7: Composi tion Profiles for T802

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Fluid Flow Mode

The purpose of Fluid Flow mode is to serve as an intermediate calculation before we run the Dynamics
cases. As such, we do not report any significant results for this mode.

Dynamics Mode
2
We developed a set of six scenarios in line wit h the publication by Luyben to test the control scheme
against the following disturbanc es:
 Increase the C3 fres h feed from 4600 kg/h to 5200 kg/h.
 Decrease the C3 fresh feed from 4600 kg/h to 4200 kg/h.
 Increase the setpoint of the reactor outlet temperature controller from 350°C to 355°C.
 Decrease the setpoint of the reactor outlet temperature controller from 350°C to 345°C.
 Increase the propylene composition in the C3 fresh feed to 97%.
 Decrease the propylene composition in the C3 fresh feed to 93%.
We composed an additional scenario to run all of the preceding scenarios sequentially and save each
scenario’s history to an individual snapshot for review.
We have arranged a series of trend charts with an overview on the following aspects:
 Reactor outlet temperature
 Fresh feed rates, recycle rate, and cumene rate in the reactor outlet
 All liquid levels in the process
 All pressures in the proc ess
 All heat duties in the process
 Benzene column performance
 Cumene column performance
We recommend that you:
 Click the Solve to Steady State button either at the end of a scenario or after stopping it
prematurely, and then run the simulation for another 10 minutes to observe where the process
stabilizes.
 Run at higher time steps, for example, 1 sec or greater, and compare performance.

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Overall, the process stabilizes for each of the preceding 6 scenarios, as shown by the following trend
charts for the reactor outlet temperature, the feed rate, and the recycle rate:

Figure 8: Re sults for the Scenarios to Increa se and Decrease C3 Feed from 4600 kg/h to
5200 kg/h and 4200 kg/h, Re spectively

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Figure 9: Results for the Scenarios to Increase and Decrease SP of Reactor Outlet TC from 350°C
to 355°C and 345°C, Re spectively

Figure 10: Re sults for the Scenarios to Increase and Decrease Propylene Composition in C3
Fresh Feed to 97% and 93%, Re spectively

Notes
2
Luyben reports the steady-state results in Figure 9. 2 in his publication. These results form the basis for
his dynamic studies. We can replicate these results only with fundamental model changes. Compared to
1
Turton’s original design (in the 4th edition), Luy ben’s results are based on different numbers for the
process conditions and the reactor design:
 The recycle pump’s outlet pressure is 25 bar instead of 30 bar.
 The reactor geometry counts 342 tubes instead of 234.
 The reactor inlet temperature is 360°C instead of 350°C.
 The reactor cold-side temperature is 360°C instead of 250°C.
 The reactor outlet temperature is 427°C instead of 350°C.
If we adjust the flowsheet in Process mode according to the prec eding design changes, we can match
Luyben's reported cumene production and the reactor outlet temperature (the most prominent numbers
3
to look at) only if we apply a different catalyst mass density of 640 kg/m instead of the intended 2000
3 3
kg/m (Turton specified 1600 kg/m ). We can reverse engineer this number by applying the factor
0.5*1600/ 2000 = 0.4 to the catalyst density (resulting in 1600 kg/m *0.4 = 640 kg/m , with  = 0.5).
3 3

Luyben’s control scheme is based on the assumption of a reactor cold-side temperature that is directly
manipulated through a temperat ure controller. Our simulation models the reactor cold side as a
high-pressure steam boiler powered by the reaction heat. This affects the dynamics.
Another key variable is the reactor’s overall heat trans fer coefficient for the hot reactor gases on the hot
2
side and the convective boiling on the cold side. Both Turt on and Luy ben suggest U = 65 W/m -K. This
confirms the cold-side temperature of 250°C that the simulation calculates for this U value, which agrees
with the cold-side temperature reported by Turton.

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2
If we use U = 65 W/m -K, the simulation reports a pronounced temperature spike of ±10° C for scenarios
1 and 2. This contrasts Luyben’s results, which suggest an almost unnoticeable spike of ±0.1°C. If we
2
make a 10-fold change to the U value such that U = 650 W/m -K and we reduce the HPS valve (PV101)
pressure drop to be DP = 2 bar, the temperature response to scenario 1 reduces to a maximum increase
of 0.6°C. This indic ates that the entire process model is very sensitive to the assumptions made for the
reactor cooling mechanism. This aspect deserves attention.

Snapshots
The simulation includes the following snapshot:
 Pro 1: De sign ca se Turton
This snapshot represents Turt on’s design case in Process mode.

Excel Report
The res ults for this simulation are summarized in the CC2 – Cumene Production.xlsx file. It includes the
following worksheets:
 Equipment Summary: A summary of the process units.
 Stream Summary: A summary of the main process streams.
 Stream Comparison to Turton: A comparison table for the 14 streams report ed in Table C. 14 in
1
Turton .
 R802: The temperature and composition profiles for reactor R802.
 T801: The temperature, vapor flow rate, liquid flow rate, and composition profiles for column T801.
 T802: The temperature, vapor flow rate, liquid flow rate, and composition profiles for column T8 02.
 FeedRateChange: The trends for increasing and decreasing the C3 fresh feed from 4600 kg/h to
5200 kg/h and 4200 kg/h, respectively
 FeedComposi tionChange: The trends for increasing and decreasing the setpoint of the controller
for the reactor outlet temperature from 350°C to 355°C and 345°C, respectively
 ReactorTemp: The trends for increasing and decreasing the propylene composition in the C3 fresh
feed to 97% and 93%, respectively

References
1. Turton, R., Bailie, R. C., Whiting, W. B., Shaelwitz, J. A. Analysis, Synthesis and Design of Chemical
Processes, 4th ed.; Prentice Hall: Upper Saddle River, NJ, 2012
2. W. Luyben, Design and Control of the Cumene Process, Ind. Eng. Chem. Res. 2010, 49, 719–734.

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