72

STEADY-STATE DESIGN OF CSTR SYSTEMS

and 19.9 m2 of area in the condenser. An 80% conversion design yields a much smaller
(0.569 m3) reactor but only a slightly smaller condenser (13.6 m2). It is interesting to
compare these heat transfer areas with the area that is available if jacket cooling were
used. In the 90% conversion design, the vessel diameter is 1.02 m and the jacket area
is 6.56 m2. In the 80% conversion design, the vessel diameter is 0.713 m and the
jacket area is 3.19 m2. The condenser areas are a factor of 3 or 4 larger than the
jacket area.
These two designs use a condenser cooling water temperature TCC of 317 K. If this is
changed to 322 K, the condenser areas increase to 31.0 and 19.3 m2, respectively, in the
two cases. The dynamic controllability of these alternative designs will be studied in
Chapter 3.
2.8

ASPEN PLUS SIMULATION OF CSTRs

The reactions considered in previous sections have involved hypothetical components A, B, C,

and D for which arbitrary physical properties and kinetics could be selected to illustrate
various phenomena. Simple Matlab programs can be easily generated for these systems.
To study a real chemical system, engineers typically use one of several commercial
process simulators. Both steady-state and dynamic simulation software is available
for rigorous simulation of several types of reactors. In this section we go through
the details of using Aspen Plus to simulate a CSTR in which real chemicals are
reacted. The step-by-step procedure is given for defining components, specifying
reaction type, providing kinetic parameters, and selecting alternative types of heat
removal systems.
The specific chemistry used to illustrate the use of Aspen Plus is the reaction of
ethylene (E) with benzene (B) to form the desired product ethylbenzene (EB). There
is a consecutive reaction that produces an undesirable product diethylbenzene (DEB).
A third reaction combines benzene and diethyl benzene to form ethylbenzene:
E B ! EB
E EB ! DEB

(2:81)

DEB B ! EB
The reactions occur in the liquid phase and are assumed to be irreversible. The reaction
rates of the three reactions are assumed to be those given here:
<1 (CE )(CB )(1:528  106 )e(71:13  10

)=RT
6

<2 (CE )(CEB )(2:778  104 )e(83:68  10

6

<3 (CDEB )(CB )(0:4167)e(62:76  10

)=RT

(2:82)

)=RT

The units of < are kmol s21 m23. Concentrations have units of kmol/m3. Activation
energies have units of J/kmol. Temperature is in degrees Kelvin.
There are two feedstreams to the reactor: 0.2 kmol/s of pure ethylene and 0.4 kmol/s
of benzene. The excess of benzene is used to keep the ethylene concentration low so
that the formation of DEB is suppressed.

2.8

ASPEN PLUS SIMULATION OF CSTRs

73

The steps in setting up the Aspen Plus simulation are outlined below. The rigorous
RCSTR model is used, which requires specifying reactions and kinetic parameters.
An alternative, which is useful in some systems with reversible reactions, is the
RGIBBS reactor module. Kinetic parameters are not required. Chemical equilibrium
compositions are calculated for given feed and reactor temperature and pressure. If the
forward and reverse reactions are known to be fast, so that the reactor effluent is at equilibrium conditions, the RGIBBS reactor provides a simple way to model a reactor. In
Chapter 3 we will illustrate how this type of reactor can incorporate some approximate
dynamics for developing control systems.

2.8.1

Simulation Setup

We click on Start and select Programs, Aspen Tech, Aspen Engineering Suite, Aspen
Plus 2004, and Aspen Plus User Interface. The window shown in Figure 2.26 opens.
A Blank Simulation is selected, and clicking OK opens a blank flowsheet shown in
Figure 2.27.
At the bottom of the window are page tabs for various units and operations. Clicking the
Reactor page tab produces a display of alternative types of reactors (see Fig. 2.28).
The arrow just to the right of the RCSTR type is clicked. Select one of the icons and
move the cursor to the blank flowsheet. Clicking on the flowsheet inserts a CSTR
(see Fig. 2.29). Multiple CSTRs can be installed by continuing to click on the flowsheet.
To stop adding units, click on the arrow at the far left near the bottom of the window.
This cancels the input mode. The reactor block can be renamed by clicking the icon on
the flowsheet, right-clicking, and selecting Rename.
Now we need to install feed and product lines with valves and a pump. Clicking the
Pressure Changers page tab produces a display of compressors, pumps, valves, and
other components (see Fig. 2.30). Clicking the appropriate icon and inserting the device
on the flowsheet produces the flowsheet shown in Figure 2.31 with three valves and
one pump. The valves and pump have been renamed.

Figure 2.26

Open Aspen Plus simulation.

74

STEADY-STATE DESIGN OF CSTR SYSTEMS

Figure 2.27

Aspen Plus window with flowsheet.

Figure 2.28 Reactor types.

To install streams for feeds, product, and intermediate connections, click the arrow to
the right of the Material Streams box on the bottom left of the window and select Material.
Moving the cursor to the flowsheet produces a number of arrows on the inlets and outlets
of the various blocks. A feedstream is installed by first clicking the flowsheet and then
clicking the arrow pointing to a feed valve. Figure 2.32 shows stream 1 connected to
valve V1. Figure 2.33 shows the final flowsheet with all lines installed and some
streams renamed for clarity. Save the file in an appropriate directory.

2.8

Figure 2.29

Figure 2.30

ASPEN PLUS SIMULATION OF CSTRs

Placing RCSTR on flowsheet.

Installing pump and valves.

75

76

STEADY-STATE DESIGN OF CSTR SYSTEMS

Figure 2.31

Flowsheet with equipment installed.

Figure 2.32

Installing material stream.

Now components, physical properties, and feedstream conditions must be specified.

Select Data and Setup on the toolbar at the top of the window. The window shown in
Figure 2.34 opens. Almost all aspects of the simulation can be accessed from this Data
Browser window. The units to use in the simulation are specified in the Units of

2.8

ASPEN PLUS SIMULATION OF CSTRs

77

Figure 2.33 Final flowsheet.

Figure 2.34

Specifying units.

measurement section in the middle of the window. The SI units have been selected. Clicking Report options and selecting the Stream page tab opens the window shown in
Figure 2.35 on which reporting of mole fractions can be selected (it is not a default).
The chemical components to be used in the simulation are specified by clicking
Components, Specifications, and Find. The window shown in Figure 2.36 opens. Type

78

STEADY-STATE DESIGN OF CSTR SYSTEMS

Figure 2.35 Defining report items.

in the component name or formula and click Find now. For example, if ethylene is
typed, the box shown at the bottom of Figure 2.36 opens. Click on ETHYLENE and
click Add. This inserts ETHYL-01 in the Define components window. Repeat the procedure
for ETHYLBENZENE and BENZENE. Finding diethylbenzene is not so easy.
Typing in diethylbenzene does not give a match. Typing in its formula (C10H14)

Figure 2.36

Selecting component ethylene.

2.8

Figure 2.37

ASPEN PLUS SIMULATION OF CSTRs

79

Selecting diethylbenzene.

opens the window given in Figure 2.37 on which one of the isomers can be selected
(O-DIETHYLBENZENE) and added to the list.
Figure 2.38 shows the list of four components. The names of the components in the
Component ID list can be changed to something more convenient by highlighting, typing in

Figure 2.38

All components selected.

80

STEADY-STATE DESIGN OF CSTR SYSTEMS

Figure 2.39

Renaming components.

the new name, and clicking Rename when the window shown at the top of Figure 2.39 opens.
The final renamed list of components is shown at the bottom of Figure 2.39.
The physical property package to be used must be specified. Chao Seader usually
works well in this type of hydrocarbon system. Click Properties and Specifications. Use
the dropdown arrow in the Base method box to select CHAO-SEA as shown in
Figure 2.40a and 2.40b.
Next the two feedstreams must be specified. Clicking the box in front of Streams
in the Data Browser window produces a list of all streams. Opening the FB stream and
clicking Input opens the window shown in Figure 2.41, on which all the properties of this
feedstream are specified. This procedure is repeated for stream FE as shown in Figure 2.42.
The properties of all the blocks in the flowsheet must be set. Clicking on the to
the left of Blocks generates a list of all the blocks. Selecting the pump block P1 opens the
window shown in Figure 2.43. We specify a pressure increase of 5 atm. Selecting the valve
V1 block opens the window shown in Figure 2.44. Since the reactor pressure is 10 atm, the
outlet pressure of V1 (the benzene feed) is specified at 10 atm. The valve V2 (the ethylene
feed) is defined in the same way. The valve V3 is set to take a 3 atm pressure drop, as
shown in Figure 2.45.

2.8.2

Specifying Reactions

The most important part (and the most difficult and error prone) is setting up the reactions.
Click Reactions on the left column of the Data Browser window and click Reactions

2.8

Figure 2.40

ASPEN PLUS SIMULATION OF CSTRs

81

(a) Selection physical property method; (b) Chao Seader method chosen.

again, as shown in Figure 2.46. To set up a new reaction, click the New button. The little
window shown in Figure 2.47 opens on which a reaction name (R-1) is specified and
the type of reaction is selected. The three reaction rates are given in power-law form
[Eq. (2.82)], so POWERLAW is selected. Then select Input and click New, as shown in
Figure 2.48. The window shown in Figure 2.49 opens. In the upper right corner, select
Kinetic. Note that this is Reaction No. 1, as shown in the upper left corner. The reaction
set R-1 will contain all three reactions (numbers 1, 2, and 3).
Click the box under Reactant Components and use the dropdown menu to select component E (ethylene). Set the stoichiometric Coefficient at 21 (reactant is consumed)
and the Exponent at 1 (first-order reaction) (see Fig. 2.50). Repeat for the other reactant
B (benzene). In a similar way, define the product as EB with a coefficient of 1

82

STEADY-STATE DESIGN OF CSTR SYSTEMS

Figure 2.41

Defining benzene feedstream.

Figure 2.42

Defining ethylene feedstream.

2.8

Figure 2.43

ASPEN PLUS SIMULATION OF CSTRs

83

Defining pump head.

(produced in the reaction). The Exponent is left blank. Then click Close. The other two
reactions are set up in the same way (see Fig. 2.51).
Clicking the Kinetics page tab opens the window shown in Figure 2.52. The dropdown
arrow on the first line lets you select one of the three reactions. The kinetic parameters
for reaction 1 are shown in Figure 2.52. The Reacting Phase is selected as Liquid.
The Rate basis is selected as React (vol). The concentration [Ci] Basis is selected as

Figure 2.44 Setting feed valve properties.

84

STEADY-STATE DESIGN OF CSTR SYSTEMS

Figure 2.45

Specifying product valve parameters.

Molarity. The values for k and E are entered. The activation energy can specified in
several different types of units, but the k must have units of kmol s21 m23. The kinetic
parameters of the two other reactions are set up in the same way (see Figs. 2.53 and
2.54). The reactions are now all specified and can be used in the reactor block (R1).

Figure 2.46

Setting up reactions.

2.8

Figure 2.47

Power-law reaction rates.

Figure 2.48

Figure 2.49

ASPEN PLUS SIMULATION OF CSTRs

Input reactions.

Specifying reaction type.

85

86

STEADY-STATE DESIGN OF CSTR SYSTEMS

Figure 2.50

Figure 2.51

Specifying reactants and products for first reaction.

Specifying reactants and products for second and third reactions.

2.8

ASPEN PLUS SIMULATION OF CSTRs

87

Figure 2.52 Specifying kinetic parameters for reaction 1.

Figure 2.53 Specifying kinetic parameters for reaction 2.

2.8.3

Reactor Setup

Click on the reactor block and then on Setup. The window shown in Figure 2.55 opens on
which the operating temperature and pressure are set, as well as the reactor volume and the
valid phases (Liquid-Only). Instead of setting temperature, other options could be selected
such as reactor heat transfer rate. Selecting the Reactions page tab under Setup opens the

88

STEADY-STATE DESIGN OF CSTR SYSTEMS

Figure 2.54

Specifying kinetic parameters for reaction 3.

Figure 2.55

Setting up reactor conditions and size.

window shown in Figure 2.56. The R-1 reaction is moved from the left column (Available
reaction sets) to the right column (Selected reaction sets) using the arrows between the
two columns.
The simulation is now completely specified and is ready to run. Clicking the blue N
button opens the window shown in Figure 2.57. Click the OK button and the simulation
runs. The inlet and outlet streams of the reactor can be checked by clicking Stream
Results, as shown in Figure 2.58. At the 430 K temperature and with a 100 m3 reactor
volume, the conversion of ethylene is (0.2 0.006912)/0.2 0.965. The production of
DEB is quite small (0.5 % of ethylene fed). Since the activation energy of the DEB