045330 Simulation Laboratory

D. R. Lewin 2004

Lesson 5: Project Part 1


Now that you have mastered the basics of HYSYS.Plant, you are ready to tackle
something more challenging. We will use this lesson to build a simulation of the reaction section
of a process for the manufacture of benzene from toluene. This portion of the process will later be
integrated with other portions that you will construct in the course of the semester.

SIMULATION OF THE TOLUENE HYDRODEALKYLATION PROCESS

This process was used actively following World War II, when it became favorable to
convert large quantities of toluene, which was no longer needed to make the explosive TNT, to
benzene for use in the manufacture of cyclohexane, a precursor of nylon. The main reaction path
is: C
7
H
8
+ H
2
C
6
H
6
+ CH
4
, which is accompanied by the side reaction: 2C
6
H
6
C
12
H
10
+ H
2
.
Laboratory data indicate that the reactions proceed irreversibly without a catalyst at temperatures
in the range of 1,200 - 1,270
o
F with approximately 75 mol% of the toluene converted to benzene
and approximately 2 mol% of the benzene produced in the hydrodealkylation reaction converted
to biphenyl. Since the reactions occur in series in a single processing unit, just a single reaction
operation is positioned in the flowsheet, as shown in Figure 1. The plant capacity is based on the
conversion of 274.2 lbmol/hr of toluene, or approximately 200 MMlb/yr, assuming operation 330
days per year.

Figure 1. Reaction operations for the hydrodealkylation of toluene.

One distribution of chemicals involves a large excess of hydrogen gas to prevent carbon
deposition and absorb much of the heat of the exothermic hydrodealkylation reaction.
Furthermore, to avoid an expensive separation of the product methane from the hydrogen gas, a
purge stream is utilized in which methane leaves the process, unavoidably with a comparable
amount of hydrogen. Because the performance of the separation system, to be added in the next
Hydrodealkylation
H
2
CH
4
C
6
H
6
C
7
H
8
C
12
H
10
C
7
H
8
+ H
2
C
6
H
6
+ CH
4
2C
6
H
6
C
12
H
10
+ H
2
H
2
549 lb/h
C
7
H
8
25,262 lb/h
CH
4
4398 lb/h
C
6
H
6
20,989 lb/h
C
12
H
10
423 lb/h
045330 Simulation Laboratory

D. R. Lewin 2004

synthesis step, is unknown, the amount of hydrogen that accompanies methane in the purge
stream is uncertain at this point in synthesis. Hence, the distribution of chemicals in Figure 2 is
known incompletely. Note, however, that the sources and sinks of the chemicals can be
connected and an estimate for the toluene recycle prepared based on the assumption of 75 mol%
conversion and complete recovery of toluene from the effluent stream. Also, at 1,268
o
F and 494
psia, a typical operating pressure, the heat of reaction is 5.8410
6
Btu/hr, as computed by
HYSYS.Plant using the Conversion Reactor object and the SRK equation of state.

Figure 2. Distribution of chemicals for the hydrodealkylation of toluene.

One selection of separation operations, shown in Figure 3, involves a flash separator at
100
o
F and a slightly reduced pressure, to account for anticipated pressure drops, at 484 psia. The
liquid product is sent to a distillation train in which H
2
and CH
4
are recovered first, followed by
C
6
H
6
and then C
7
H
8
. Note that the pressures of the distillation columns have not yet been entered.
These are computed to permit the usage of cooling water in the condensers; that is, the pressures
are adjusted to set the bubble- or dew-point temperatures of the vapor streams to be condensed at
130
o
F or greater.

H
2
549 lb/h
+ ?
C
7
H
8
25,262 lb/h
Hydrodealkylation
1268F
Heat liberated
by reaction
5.84x10
6
Btu/h
H
2
CH
4
C
6
H
6
C
7
H
8
C
12
H
10
}
CH
4
4398 lb/h
H
2
?
C
6
H
6
20,989 lb/h
C
12
H
10
423 lb/h
8,421 lb/h
045330 Simulation Laboratory

D. R. Lewin 2004


Figure 3. Flowsheet including the separation operations for the hydrodealkylation of toluene.

The next synthesis step involves task integration, that is, the combination of operations
into process units. In one task integration, shown in Figure 4, reactor effluent is quenched rapidly
to 1,150
o
F, primarily to avoid the need for a costly high-temperature heat exchanger, and is sent
to a feed/product heat exchanger. There, it is cooled as it heats the mixture of feed and recycle
chemicals to 1,000
o
F. The stream is cooled further to 100
o
F, the temperature of the flash
separator. The liquid from the quench is the product of the reactor section, yet a portion of it is
recycled to quench the reactor effluent. The vapor product is recycled after a portion is purged to
keep methane from building up in the process. This recycle is compressed to the pressure of the
feed chemicals, 569 psia. Returning to the feed/product heat exchanger, the hot feed mixture
leaves at 1,000
o
F and is sent to a gas-fired furnace for further heating to 1,200
o
F, the
temperature of the feed to the reactor. Note that the gases are heated in a tube bank that resides in
the furnace, and hence a high pressure drop is estimated (70 psia). On the other hand, the
hydrodealkylation reactions take place in a large-diameter vessel that has negligible pressure
drop. Clearly, at a later stage in the process design, these pressure drops, along with pressure
drops in the connecting pipes, can be estimated. Normally, however, small errors in the pressure
drops have only a small impact on the equipment sizes and costs as well as the operating costs.
H
2
549 lb/h
+ ?
70F 569 psia
C
7
H
8
25,262 lb/h
75F, 569 psia
Hydrodealkylation
1268F, 494 psia
Flash
100F
484
psia
5.84x10
6
Btu/h
C
7
H
8
8,421 lb/h
C
12
H
10
423 lb/h
Purge
CH
4
4398 lb/h
H
2
?
Fuel
CH
4
?
H
2
? C
6
H
6
20,989 lb/h
045330 Simulation Laboratory

D. R. Lewin 2004


Figure 4. Flowsheet showing task integration for the toluene hydrodealkylation process.

The process will be simulated in parts. The first simulation involves the reactor section of
the proposed process, and the objective of the simulation is to provide a better understanding of
its performance. Note that several assumptions are made concerning the recycle streams, so as
not to complicate the analysis. Subsequently, in Lessons 9 and 10, the separation section is
examined, with specifications made for the flow rates and compositions of the product streams.
Finally, after obtaining a better understanding of the performance of these two sections, the entire
process will be simulated in Lessons 12 and 13. In this simulation, the flow rates and
compositions of the recycle and purge streams are computed to satisfy material and energy
balances. Of course, during any of these simulations, the specifications can be varied to gain a
better understanding of the performance of the process.

494 psia
1200F
1000F
564 psia
H2
549 lb/h
+ ?
70F 569 psia
C7H8

25,262 lb/h
75F, 569
Flash
100F
484
psia
C
7
H
8

8,421 lb/h
C12H10

423 lb/h
Purge
CH
4
4398 lb/h
H
2
?
Fuel
CH
4
?
H
2
?
C
6
H
6

20,989 lb/h
1268F
Reactor
Pump
Furnace
P=70 psia
P=0 psia
Heat
Exchanger
1150F
494psia
CW
90F
120F
Compressor
484 psia
569 psia
045330 Simulation Laboratory

D. R. Lewin 2004

Your task for today - Simulation of the Reactor Section!
1
st
step: The reactor section of the process is shown in Figure 5, as are the conditions for the
feed and two recycle streams. The flow rate of the quench stream should be such that
the reactor effluent is quenched to 1,150
o
F. Conversion of toluene in the reactor is
75 mol%. Two mole percent of the benzene present after the first reaction occurs is
converted to biphenyl. Use HYSYS.Plant to perform material and energy balances
with the SRK equation of state.

100 F

Figure 5. Reactor section of the toluene hydrodealkylation process.

2
nd
step: Complete WebCT Quiz 5, which will test the accuracy of your solution. You need
to pass this test to be able to move onto more advanced materials next week.