1

CHEN 324- Mass Transfer

Ethylbenzene Production-Course Project
Instructor:
Dr. Ahmed Abdala

By:
Omar Mansour,
Muhammad Zia,
Aisha Al-Kuwari,
Maryam Al-Kaabi

“On my honor, as an Aggie, I have neither given nor received

unauthorized aid on this academic work”

_________________________________
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Table of Contents

Introduction ................................................................................................................... 5

Hand Calculations Procedure ........................................................................................ 6

Results and discussion ................................................................................................. 11

Hand calculations .................................................................................................... 11

Column 1 .........................................................................................................................11

Column 2 .........................................................................................................................13

Column 3 .........................................................................................................................15

Purge column ..................................................................................................................17

Comparison of hand calculations with Aspen Simulation .................................... 19

Column 1 .........................................................................................................................20

Column 2 .........................................................................................................................22

Column 3 .........................................................................................................................24

Purge column ..................................................................................................................26

Conclusion .................................................................................................................... 29

References .................................................................................................................... 31
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List of Tables
Table 1. Column Constraints ................................................................................................... 6
Table 3. Column Heavy Key and Light Key Components .................................................... 11
Table 4. Column 1 Feed Distillate and Bottoms flowrates, components and compositions
.................................................................................................................................................. 12
Table 5. Column 1 design parameters .................................................................................. 13
Table 6. Column 2 Feed Distillate and Bottoms flowrates and compositions ................... 14
Table 7. Column 2 design parameters .................................................................................. 15
Table 8. Column 3 Feed Distillate and Bottoms flowrates, components and compositions
.................................................................................................................................................. 16
Table 9. Column 3 design parameters. ................................................................................. 17
Table 10. Purge Column Feed Distillate and Bottoms flowrates, components and
compositions........................................................................................................................... 18
Table 11. Purge Column design parameters. ....................................................................... 19
Table 2. Aspen Plus Input specifications for column 1 ....................................................... 19
Table 12. Products compositions in Aspen simulation and hand calculations in Column 1
.................................................................................................................................................. 21
Table 13. Column 1 design parameters ................................................................................ 21
Table 14. Column 1 Summary of percentage differences between results from Aspen
simulation and hand calculations. ........................................................................................ 22
Table 15. Products compositions in Aspen simulation and hand calculations in Column 2
.................................................................................................................................................. 23
Table 16. Column 2 design parameters ................................................................................ 23
Table 17. Column 2 Summary of percentage differences between results from Aspen
simulation and hand calculations. ........................................................................................ 24
Table 18. Products compositions in Aspen simulation and hand calculations in Column 3
.................................................................................................................................................. 25
Table 19. Column 3 design parameters ................................................................................ 26
Table 20. Column 3 Summary of percentage differences between results from Aspen
simulation and hand calculations. ........................................................................................ 26
Table 21. Products compositions in Aspen simulation and hand calculations in purge
column ..................................................................................................................................... 27
Table 22. Purge column design parameters......................................................................... 28
Table 23. Purge Column Summary of percentage differences between results from
Aspen simulation and hand calculations. ............................................................................. 28
Table 24. Summary of project outcomes .............................................................................. 30
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List of Figures

Figure 1. Process Flowsheet .................................................................................................... 5

Figure 2. The First Distillation Column ................................................................................ 12
Figure 3. The second distillation column ............................................................................. 14
Figure 4. The third distillation column ................................................................................. 16
Figure 5. The Purge distillation column ............................................................................... 18
Figure 6. Aspen Plus flowsheet for column 1 and 2 ............................................................ 20
Figure 7. Aspen Plus flowsheet for column 3 ....................................................................... 25
Figure 8. Aspen Plus flowsheet for purge column ............................................................... 27
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Introduction

A chemical process which converts benzene production process which converts the raw
materials benzene and ethylene into higher value ethylbenzene is investigated in the
CHEN 324. In particular, the sequence of separation steps is of primary concern for this
project. Figure 1 shows the process flowsheet for the production of ethylbenzene and
the specific separation units which are to be investigated.

Figure 1. Process Flowsheet

The following report will go into detail on the progress made towards completing the
hand calculations for each investigated distillation column. Then, the distillation columns
were simulated using Aspen Plus and the same components, and specified component
recoveries as in hand calculations part. The property method used was the RK-Soave. The
main outcome of Aspen simulation is the comparison of differences between results
computed against those found in hand calculations.
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Hand Calculations Procedure

1. The first step towards completing multi-component distillation is the evaluation

of the light-key and heavy-key components by determining the desired
fractionation in the column. Table 2 summarizes the selection of light-key and
heavy-key components for each distillation column.

2. The compositions of the distillate and bottoms where than assumed based on the
column specification given in Table 1.

Table 1. Column Constraints

Equipment Constraints
Column 1 - Benzene purity ≥ 99.9%
- Ethylbenzene recovery in bottoms ≥ 99.9%
Column 2 - Ethylbenzene distillate recovery of ≥ 99.9%
- Purity of ethylbenzene in Distillate of 99.9%
Column 3 - Distillate benzene recovery of ≥ 99.7%
- Ethylbenzene recovery in bottoms of ≥99.9%
Purge Column - Purge all C1 and C2

3. The distribution of non-key components was assumed for initial calculations as

follows.
a. Components lighter than the LK were assumed to fractionate completely to
the distillate.
b. Components heavier than the HK were assumed to fractionate completely
to the bottoms.
c. Intermediate components between the LK and HK were initially assumed
to fractionate in a 50:50 ratio.

4. The temperatures and pressure of the condenser and reboiler were than
determined.
a. The condenser and reboiler pressures were assumed to be 1bar and 1.5
bar respectively.
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b. The temperatures were than determined by varying the temperature of the

condenser until this equality is satisfied. This was done by using Equation
1 below.

𝑃 Equation 1
1 = ∑ 𝑦𝑖
𝑃𝑠𝑎𝑡
5. The minimum number of trays were than calculated using the Equation 2.

𝑥 𝐷 𝑥 𝑊
log[(𝑥 𝐿𝐷 𝐷) ( 𝑥𝐻𝑊𝑊 )] Equation 2
𝐻𝐷 𝐿𝑊
𝑁𝑚 =
log(𝛼𝐿,𝑎𝑣𝑔 )
a. In which 𝛼𝑖,𝑎𝑣𝑔 is calculated using Equation 3.
Equation 3
𝛼𝑖,𝑎𝑣𝑔 = √(𝛼𝑖𝐷 )(𝛼𝑖𝑊 )

6. With the minimum number of stages identified, the actually compositions of non-
key components can be determined. This was accomplished by using Equation 4
and 5 below. In order to receive accurate calculations of the compositions of non-
key components, 𝑏𝑖 was calculated for components which were lighter than the LK
and 𝑑𝑖 for components heavier than the HK.

𝑓𝑖 Equation 4
𝑏𝑖 =
𝑑
1 + ( 𝑟 ) ∗ 𝛼𝑖,𝑟 𝑁𝑚𝑖𝑛
𝑏𝑟
𝑑𝑟
𝑓𝑖 () ∗ 𝛼𝑖,𝑟 𝑁𝑚𝑖𝑛
𝑏𝑟 Equation 5
𝑑𝑖 =
𝑑
1 + ( 𝑟 ) ∗ 𝛼𝑖,𝑟 𝑁𝑚𝑖𝑛
𝑏𝑟
7. The next step was to determine the minimum reflux ratio. This was achieved by
solving Equation 6.
𝛼𝑖,𝑟 𝑑𝑖 Equation 6
∑ = 𝐷 + 𝐿𝑚𝑖𝑛
𝛼𝑖,𝑟 − 𝜃

With 𝐿𝑚𝑖𝑛 calculated using Equation 7

𝑅𝑚𝑖𝑛 = 𝐿𝑚𝑖𝑛 /𝐷 Equation 7

The actual reflux ratio could then be calculated by simply multiplying Rmin by 1.3.
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8. The theoretical number of trays can be calculated by calculating X and Y from

Equation 8, 9, and 10 below.

𝑅 − 𝑅𝑚𝑖𝑛 Equation 8
𝑋=
𝑅+1 Equation 9

𝑌 = 0.75(1 − 𝑋 0.5668 )
Equation 10
𝑁 − 𝑁𝑚𝑖𝑛 1 + 54.4𝑋 𝑋−1
𝑌= = 1 − exp [( ) ( 0.5 )]
𝑁+1 11 + 117.2𝑋 𝑋

9. The feed location was determined by using Equation 11 below.

2 0.206
𝑁𝑅 𝑧𝐻𝐾,𝐹 𝑥𝐿𝐾,𝐵 𝐵
= [( )( ) ( )] Equation 11
𝑁𝑆 𝑧𝐿𝐾,𝐹 𝑥𝐻𝐾,𝐷 𝐷

10. The tray efficiency was calculated from the feed viscosity using Equation 12. The
viscosity of the feed was acquired through Aspen database.
Equation 12
𝐸0 = 13.3 − 66.8log(𝜇)

11. The actual number of trays was calculated using tray efficiency from Equation 13
below.
𝑁𝑢𝑚𝑏𝑒𝑟 𝑜𝑓 𝑡ℎ𝑒𝑜𝑟𝑡𝑖𝑐𝑎𝑙 𝑇𝑟𝑎𝑦𝑠 Equation 13
𝐸0 =
𝑁𝑢𝑚𝑏𝑒𝑟 𝑜𝑓 𝑎𝑐𝑡𝑢𝑎𝑙 𝑇𝑟𝑎𝑦𝑠

12. The column height is calculated using Equation 14 below.

Equation 14
𝐻𝑒𝑖𝑔ℎ𝑡(𝑓𝑡) = 4𝑓𝑡 + 𝑡𝑟𝑎𝑦 𝑠𝑝𝑎𝑐𝑖𝑛𝑔(𝑓𝑡) × (𝑁𝑠 − 1) + 10(𝑓𝑡)

13. Since saturated liquid was assumed as the feed condition the temperature of feed
was determined by performing a bubble point calculation in which Equation 15
below was used. Equation 15
𝑧𝑖
1=∑
𝐾𝑖
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14. With the actual reflux ratio, the actual liquid reflux from the condenser could be
calculated. This allows for calculations of L and V in the top and bottom of the
column assuming that both variables remain constant throughout the column, and
that liquid flowrate in the stripping section is 𝐿̅ + 𝐿

15. Tray diameter was calculated using a design vapor velocity as a fraction of
flooding velocity. The molecular weights, surface tension factor and the densities
of the components in the liquid and vapor phase were acquired through Aspen
database. Equations 16, 17, 18, 19, 20, and 21. Equation 16
𝜌𝐿 − 𝜌𝑣 1⁄
𝑢𝑓 = 𝐶( ) 2
𝜌𝑣

Equation 17
𝑢𝑑 = 𝑓𝑢𝑓

𝑢𝑑 𝐴𝑎 = 𝑣𝑎𝑝𝑜𝑟 𝑣𝑜𝑙𝑢𝑚𝑒𝑡𝑟𝑖𝑐 𝑓𝑙𝑜𝑤 𝑟𝑎𝑡𝑒

𝐴𝑎 𝑖𝑠 𝑡ℎ𝑒 𝑎𝑐𝑡𝑖𝑣𝑒 𝑡𝑟𝑎𝑦 𝑎𝑟𝑒𝑎 = (𝐴 − 𝐴𝑑 ) Equation 18

𝑉𝑀𝑉
𝑢𝑑 𝐴𝑎 = 𝑢𝑓 (𝐴 − 𝐴𝑑 ) = Equation 19
𝜌𝑉

0.1 𝐹𝐿𝑉 ≤ 0.1

𝐴𝑑 Equation 20
= {0.1 + 𝐹𝐿𝑉 0.1 ≤ 𝐹𝐿𝑉 ≤ 1.0
𝐴 𝐹𝐿𝑉 ≥ 1.0
0.2

0.5
4𝑉𝑀𝑉 Equation 21
𝐷𝑇 = [ ]
𝑓𝑢𝑓 𝜋(1 − 𝐴𝑑 )𝜌𝑉
Diameter is calculated for top and bottom trays separately

16. The Heats of vaporizations and molar enthalpies required for the calculation of
condenser and reboiler duties were also obtained from Aspen.

a. Condenser Heat Duty is calculated using Equation 22 below.

Equation 22
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𝑄𝐶 = 𝐷(𝑅 + 1)ΔH vap

b. Reboiler Heat Duty obtained from energy balance around the column
shown in Equation 23 below.

𝐹ℎ𝐹 + 𝑄𝑅 = 𝐷ℎ𝐷 + 𝐵ℎ𝐵 + 𝑄𝐶 + 𝑄𝑙𝑜𝑠𝑠 Equation 23

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Results and discussion

Hand calculations
The light-key and heavy-key of the four distillation columns along with the components
can be are presented below in Table 2.

Table 2. Column Heavy Key and Light Key Components

Column 1 Column 2 Column 3 Purge Column

Components

Methane Methane Methane Methane

Ethane Ethane Ethane Ethane

Benzene Benzene Benzene Benzene

Toluene Toluene Toluene Toluene

Ethylbenzene Ethylbenzene Ethylbenzene Ethylbenzene

Diethylbenzene Diethylbenzene Diethylbenzene Diethylbenzene

In Table 2, the grey color represents the light key component and the blue colors
represents the heavy key component.

Column 1
As specified in the project statement, the column 1 was used for the separation of
benzene from ethylbenzene and diethyl benzene. The first distillation column is
illustrated in Figure 2. The feed stream enters as a saturated liquid at 2 bar and 104.9
C. The constraints as given were also met i.e. a benzene purity of more than 99.99 %
was obtained. While, ethylbenzene recovery in the bottoms were more than 99.9%. The
streams composition can be seen in Table 3.
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Figure 2. The First Distillation Column

Table 3. Column 1 Feed Distillate and Bottoms flowrates, components and compositions

Feed Distillate Bottoms

Flow rate (kmol/hr)
3293.9 3063.3 230.6
Component Composition
Methane 6.20 × 10−5 6.70 × 10−5 0
Ethane 1.50 × 10−4 1.70 × 10−4 0
Benzene 0.930 1 8.70 × 10−4
Toluene 6.10 × 10−5 2.20 × 10−5 5.80 × 10−4
Ethylbenzene 6.80 × 10−2 7.40 × 10−6 0.980
Diethyl benzene 1.50 × 10−3 0 2.10 × 10−2

As seen from Table 3, the distillate is an extremely pure stream of benzene, while in the
bottoms the recovery of ethylbenzene is near unity. The calculations have been
explained in the procedures section and for further explanation the Excel Sheet can be
referred. The distillate is fed to column 2 for further separation.

Calculations are performed on column 1 to find design parameters as summarized in

Table 4.
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Table 4. Column 1 design parameters

Parameter Acquired value

Top Diameter (m) 5.94
Bottom Diameter (m) 8.37
Tray Efficiency (%) 53.1
Height (m) 28.0
Number of Actual Trays 60
Reflux Ratio 0.34
Boil up Ratio 18.1
Feed Location 11
Condenser Duty (kW) -35896.6
Reboiler Duty (kW) 33291.1

Column 2
Column 2 is used for the separation of ethylbenzene from diethyl benzene. The second
distillation column is illustrated in Figure 3. The feed stream which is a saturated liquid
enters at 1.2 bar and 143.8 C, which is specified as the conditions of the bottoms of the
aforementioned distillation column. The constraints as given were also met with
ethylbenzene recovery in distillate of more than 99.9% and ethylbenzene purity in
distillate of more than 99.9%. The streams composition can be seen in Table 5.
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Figure 3. The second distillation column

Table 5. Column 2 Feed Distillate and Bottoms flowrates and compositions

Feed Distillate Bottoms

Flow rate (kmol/hr)
230.5 225.6 5.0
Component Composition
Methane 0 0 0
Ethane 0 0 0
Benzene 8.68 × 10−4 8.68 × 10−4 0
Toluene 5.15 × 10−4 5.15 × 10−4 0
Ethylbenzene 0.977 0.999 4.50 × 10−3
Diethyl benzene 2.15 × 10−2 4.00 × 10−5 0.996

From Table 5, the high recovery of ethyl benzene in the distillates can be seen, with a
calculated composition of 99.9%. The bottoms contains high composition of diethyl
benzene while some ethyl benzene is also present.
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Table 6. Column 2 design parameters

Parameter Acquired value

Top Diameter (m) 1.79
Bottom Diameter (m) 1.95
Tray Efficiency (%) 55.8
Height (m) 29.9
Number of Actual Trays 55
Reflux Ratio 0.52
Boil up Ratio 69.3
Feed Location 14
Condenser Duty (kW) -3915.4
Reboiler Duty (kW) 3951.8

Column 3
Column 3 is used for the separation of unreacted benzene from ethylbenzene. The third
distillation column is illustrated in Figure 4. The feed stream which is a saturated liquid
enters at 2 bar and 105.5 C. The constraints as given were also met with benzene
recovery in distillate of more than 99.7% and ethylbenzene recovery in bottoms of
more than 99.9%. The streams composition can be seen in Table 7.
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Figure 4. The third distillation column

Table 7. Column 3 Feed Distillate and Bottoms flowrates, components and

compositions

Feed Distillate Bottoms

Flow rate (kmol/hr)
104.0 94.8 9.2
component composition
Methane 6.35 × 10−5 6.7 × 10−5 0
Ethane 1.57 × 10−4 1.70 × 10−4 0
Benzene 0.912 1 8.70 × 10−4
Toluene 0 2.20 × 10−5 5.80 × 10−4
Ethylbenzene 8.10 × 10−2 7.40 × 10−6 0.98
Diethyl benzene 7.14 × 10−3 0 2.10 × 10−2

In Table 7, column 3 shows that the benzene is recovered from the distillate with a purity
of 99.97%. The bottoms contain the remaining ethyl benzene and diethyl benzene. The
distillate of the third distillation column is composed of primarily benzene which is
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recycled along with the benzene recovered in the first distillation column to the purge
column.

Table 8. Column 3 design parameters.

Parameter Acquired value

Top Diameter (m) 0.8
Bottom Diameter (m) 0.9
Tray Efficiency (%) 53.1
Height (m) 32.9
Number of Actual Trays 69
Reflux Ratio 0.06
Boil up Ratio 11.1
Feed Location 7
Condenser Duty (kW) -873.7
Reboiler Duty (kW) 801.2

Purge column
The purge column is used to purge ethane and methane that enters with the feed. This
prevents the accumulation of these light components in the system. The purge
distillation column is illustrated in Figure 5. The feed stream which is a saturated liquid
enters at 1.5 bar and 93.6 C. The constraints as given were also met with all methane
and ethane are purged. The streams composition can be seen in Table 9.
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Figure 5. The Purge distillation column

Table 9. Purge Column Feed Distillate and Bottoms flowrates, components and compositions

Feed Distillate Bottoms

Flow rate (kmol/hr)
3059.2 1.4 3057.8
Component Composition
Methane 6.56× 10−5 0.14 3.27× 10−6
Ethane 1.66× 10−4 0.15 9.81× 10−5
Benzene 1.00 0.71 1.00
Toluene 0 0 0
Ethylbenzene 0 0 0
Diethyl benzene 0 0 0

Table 9 shows the compositions in the feed, distillates and the bottoms along with their
respective flowrates. As required, the methane and ethane are purged while the benzene
purge is minimized.
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Table 10. Purge Column design parameters.

Parameter Acquired value

Top Diameter (m) 0.29
Bottom Diameter (m) 0.77
Tray Efficiency (%) 50.3
Height (m) 7.9
Number of Actual Trays 11
Reflux Ratio 11.6
Boil up Ratio 0.0058
Feed Location 2
Condenser Duty (kW) -153.2
Reboiler Duty (kW) 833.7

Comparison of hand calculations with Aspen Simulation

The process was simulated using Aspen Plus. The components required were selected
as Methane, Ethane, Benzene, Toluene, Ethylbenzene, and Diethylbenzene. The RK-
Soave Property method was used. The four distillation columns were modeled using the
RadFrac model. The following parameters were obtained from the hand calculations
part and were used to simulate the distillation columns in Aspen Plus .The feed
composition, theoretical number of trays, feed location, reflux ratio, and distillate rate
were specified in the Aspen flowsheet from the hand calculations. This was done in
order to reduce the degree of freedom of the system. An example of the input
specifications used is shown for column 1. Error! Reference source not found. illustrates t
he input specifications for column 1.

Table 11. Aspen Plus Input specifications for column 1

Parameter Values from Hand calculations

Theoretical number of trays 32
Feed location 11
Reflux ratio 0.34
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Distillate rate (kmol/hr) 3063.3

Column 1 and 2 were simulated in the same flowsheet, while column 3 and purge
column were simulated separately. The distillation columns were assumed to operate
with total condensers and partial reboilers. The diameters at the top and bottom of the
column, were determined from Aspen by designing the column internals. The condenser
and reboiler duties, as well distillate and bottoms compositions were compared for both
hand calculations and Aspen simulation.

Column 1
Colum 1 was simulated in Aspen Plus. The flowsheet of the first two distillation columns
is shown in Figure 6. The constraints for column 1 were also met i.e. a benzene purity
of more than 99.99 % was obtained and ethylbenzene recovery in the bottoms of more
than 99.9% was found.

Figure 6. Aspen Plus flowsheet for column 1 and 2

In Figure 6, column 1, which is labelled as “DIST1”, is modeled by Aspen Plus V10

model “RadFrac” to separate the mixture. The feed stream is shown as “1”, the distillate
after the condenser is labelled as” 2”, and the bottoms product after the reboiler is
 21

labelled as “3”. The bottoms product enters column 2, which is labelled as “DIST2”. The
distillate stream is specified as “4” and the bottoms stream is specified as “5”.

The streams composition for Aspen Simulation and hand calculations are illustrated in
Table 12.

Table 12. Products compositions in Aspen simulation and hand calculations in Column 1

Aspen Simulation Hand Calculation

Composition
Component Distillate Bottoms Distillate Bottoms
Methane 6.66 × 10−5 0 6.70 × 10−5 0
Ethane 1.66 × 10−4 0 1.70 × 10−4 0
Benzene 1 1.66 × 10−3 1 8.70 × 10−4
Toluene 2.53 × 10−5 5.41 × 10−4 2.20 × 10−5 5.80 × 10−4
Ethylbenzene 1.06 × 10−4 0.976 7.40 × 10−6 0.980
Diethyl benzene 0 2.15 × 10−2 0 2.10 × 10−2

From Table 12, it can be seen that distillate and bottoms compositions obtained from
Aspen simulation are very close to the ones computed in the hand calculations.

Table 13. Column 1 design parameters

Parameter Aspen Simulation Hand Calculations

Top Diameter (m) 5.39 5.94

Bottom Diameter (m) 6.12 8.37

Condenser Duty (kW) -36141.2 -35896.6

Reboiler Duty (kW) 33268.6 33291.1

From Table 13, the values obtained in Aspen simulation agrees with the ones found
from hand calculations. In order to get a better comparison of the results, percentage
 22

difference calculations were conducted. Table 14 shows the percentage differences for
column 1 results.

Table 14. Column 1 Summary of percentage differences between results from Aspen simulation
and hand calculations.

Parameter Percentage Difference

(%)

Top Diameter (m) 10.2

Bottom Diameter (m) 36.8

Condenser Duty (kW) 0.7

Reboiler Duty (kW) 0.1

Table 14 shows that the largest percentage difference between the obtained values
happens for the bottom diameter, with a value of 36.8%. The second relatively large
value is for the top diameter, with a value of 10.2%. The remaining parameters
(condenser duty and reboiler duty) were acquired to be the most consistent between
the aspen simulation and hand calculations, with a maximum percentage difference
around 0.7%.

Column diameter calculations are performed under the assumption that liquid and
vapor flowrates remain constant in the stripping and rectifying sections, however in
Aspen’s simulation it is evident that these flowrates are changing between each tray
which may account for the differences in column diameters reported in Table 14.

Column 2
Column 2’s flowsheet is shown in Figure 6. The constraints as given were also met with
ethylbenzene recovery in distillate of more than 99.9% was found and also
ethylbenzene purity in distillate of more than 99.9% was found. The streams
composition for Aspen Simulation and hand calculations are illustrated in Table 15.
 23

Table 15. Products compositions in Aspen simulation and hand calculations in Column 2

Aspen Simulation Hand Calculation

Composition
Component Distillate Bottoms Distillate Bottoms
Methane 0 0 0 0
Ethane 0 0 0 0
Benzene 1.69 × 10−3 0 8.68 × 10−4 0
Toluene 5.53 × 10−4 5.40 × 10−11 5.15 × 10−4 0
Ethylbenzene 0.998 4.10 × 10−3 0.999 4.50 × 10−3
Diethyl benzene 6.46 × 10−5 0.996 4.00 × 10−5 0.996

From Table 15, it can be seen that distillate and bottoms compositions found from
Aspen simulation are similar to the ones found in the hand calculations.

Table 16. Column 2 design parameters

Parameter Aspen Simulation Hand Calculations

Top Diameter (m) 1.74 1.79

Bottom Diameter (m) 1.86 1.95

Condenser Duty (kW) -3463.3 -3915.4

Reboiler Duty (kW) 3474.7 3951.8

From Table 16 it can be seen that the values in Aspen simulation agrees with the ones
obtained from hand calculations. Table 17 shows the percentage differences for column
2 results.
 24

Table 17. Column 2 Summary of percentage differences between results from Aspen simulation
and hand calculations.

Parameter Percentage Difference

(%)

Top Diameter (m) 2.8

Bottom Diameter (m) 4.8

Condenser Duty (kW) 13.0

Reboiler Duty (kW) 13.7

Table 17 shows that the largest percentage difference between the obtained values
happens for the reboiler duty, with a value of 13.7%. The second relatively large value is
for the condenser duty, with a value of 13.0%. The column diameters were acquired to
be the most consistent between the aspen simulation and hand calculations, with a
maximum percentage difference around 4.8% as illustrated in Table 17.

The differences in condenser and reboiler duties may be attributed to the differences in
compositions of the distillates and bottoms. As evident in Table 15, the bottom
compositions as reported by Aspen are slightly more abundant in heavy components
than those estimated by the hand calculations. Similairly, the compositions of the
distillate are slightly more abundant in light components than estimated by the hand
calculations. This may result in the reboiler having to exert more energy to vaporize the
more heavy bottoms, and the condenser requiring more cooling to condense the lighter
distillate.

Column 3
The Aspen flowsheet for column 3 is illustrated in Figure 7. The constraints as given
were also met with benzene recovery in distillate of more than 99.7% was obtained and
also ethylbenzene recovery in bottoms of more than 99.9% was found. The streams
composition for Aspen Simulation and hand calculations are illustrated in Table 18.
 25

Figure 7. Aspen Plus flowsheet for column 3

In Figure 7, column 3, which is labelled as “DIST3”, is modeled by Aspen Plus V10

model “RadFrac” to separate the mixture. The feed stream is shown as “1”, the distillate
stream is specified as “2” and the bottoms stream is specified as “3”.

Table 18. Products compositions in Aspen simulation and hand calculations in Column 3

Aspen Simulation Hand Calculation

Composition
Component Distillate Bottoms Distillate Bottoms
Methane 6.97 × 10−5 0 6.70 × 10−5 0
Ethane 1.72 × 10−4 0 1.70 × 10−4 0
Benzene 0.99 0.13 1 8.70 × 10−4
Toluene 0 0 2.20 × 10−5 5.80 × 10−4
Ethylbenzene 1.26 × 10−2 0.79 7.40 × 10−6 0.98
Diethyl benzene 4.37 × 10−6 8.07 × 10−2 0 2.10 × 10−2

From Table 18, it is evident that while the stream compositions are similar, the
composition of ethylbenzene in the bottoms is significantly less than what was
calculated in the hand calculations. This could be as a result of inaccuracy in calculating
the number of trays in the hand calculations, as increasing the number of trays will
dictate the degree to which fractionation occurs.
 26

Table 19. Column 3 design parameters

Aspen Simulation Hand Calculations

Top Diameter (m) 0.82 0.80

Bottom Diameter (m) 0.78 0.91

Condenser Duty (kW) -886.5 -873.7

Reboiler Duty (kW) 792.3 801.2

From Table 19 it can be seen that the values in Aspen simulation agrees with the ones
obtained from hand calculations. Table 20 shows the percentage differences for column
3 results.

Table 20. Column 3 Summary of percentage differences between results from Aspen simulation
and hand calculations.

Parameter Percentage Difference (%)

Top Diameter (m) 2.4

Bottom Diameter (m) 16.6

Condenser Duty (kW) 1.44

Reboiler Duty (kW) 1.12

Table 20 shows that the largest percentage difference between the obtained values
happens for the bottom diameter, with a value of 16.6%. The remaining parameters
(Top diameter, condenser duty, and reboiler duty) were acquired to be the most
consistent between the aspen simulation and hand calculations, with a maximum
percentage difference around 2.4% as illustrated in Table 20.

Purge column
The purge column flowsheet is illustrated in
 27

Figure 8. The constraints as given were also met with all methane and ethane are purged.

The streams composition for Aspen Simulation and hand calculations are illustrated in
Table 21.

Figure 8. Aspen Plus flowsheet for purge column

In

Figure 8, purge column, which is labelled as “DIST-PUR”, is modeled by Aspen Plus V10

model “RadFrac” to separate the mixture. The feed stream is shown as “1”, the distillate
stream is specified as “2” and the bottoms stream is specified as “3”.

Table 21. Products compositions in Aspen simulation and hand calculations in purge column

Aspen Simulation Hand Calculation

Composition
Component Distillate Bottoms Distillate Bottoms
Methane 0.15 3.60 × 10−7 0.14 3.27× 10−6
Ethane 0.25 5.28× 10−5 0.15 9.81× 10−5
Benzene 0.61 1.00 0.71 1.00
Toluene 0 0 0 0
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Ethylbenzene 0 0 0 0
Diethyl benzene 0 0 0 0

From Table 21, it can be seen that distillate and bottoms compositions found from
Aspen simulation are similar to the ones found in the hand calculations. However the
benzene recovery in the distillate was slightly less than what was expected from the
hand calculations. As a result the purities of ethane and methane are higher in the
Aspen calculations. These differences are almost negligible though since the recovery of
benzene in the bottoms of both cases are still near unity, and all ethane and methane is
effectively purged from the system.
Table 22. Purge column design parameters

Parameter Aspen Simulation Hand Calculations

Top Diameter (m) 0.35 0.29

Bottom Diameter (m) 1.78 0.77

Condenser Duty (kW) -209.6 -153.2

Reboiler Duty (kW) 432.8 833.7

From
Table 22 it can be seen that the values in Aspen simulation agrees with the ones obtained
from Parameter Aspen Simulation Hand Calculations hand

Top Diameter (m) 0.35 0.29

Bottom Diameter (m) 1.78 0.77

Condenser Duty (kW) -209.6 -153.2

Reboiler Duty (kW) 432.8 833.7

calculations. Table 23 shows the percentage differences for purge column results.

Table 23. Purge Column Summary of percentage differences between results from Aspen
simulation and hand calculations.

Parameter Percentage Difference (%)

 29

Top Diameter (m) 17.1

Bottom Diameter (m) 56.7

Condenser Duty (kW) 26.9

Reboiler Duty (kW) 92.6

Table 23 shows that the largest percentage difference between the obtained values
happens for the reboiler duty, with a value of 92.6%. The second large value is for the
bottom diameter, with a value of 56.7%. The third large value is for the condenser duty,
with a value of 26.9%.
Considering the design and functionality of this distillation column, it is understandable
as to why hand calculations and simulation results may be skewed. The distillation
column operates with a distillate to feed ratio of nearly 3*10-4. This makes column
design extremely difficult and there is understandably a large room for design error.

Conclusion
Both parts of the project required design of 4 distillation columns. In the first column,
unreacted benzene from the first reactor is separated from ethylbenzene and
diethylbenzene, which are subsequently separated into ethylbenzene and
diethylbenzene in the second distillation column. Diethyl benzene is then de-alkylated
to ethylbenzene in presence of benzene in the second reactor and the product stream
from that reactor is separated into benzene and ethylbenzene product in the third
distillation column. Finally, the methane and ethane that enter the process with
ethylene are purged from the recycle benzene stream using the purge column.

In part one of the project, hand calculations were performed in Excel. Outcomes of part
one involved determination of column diameter (top and bottom), tray efficiency,
column height, minimum number of trays, minimum reflux ratio, theoretical number of
trays, actual number of trays, feed location, reflux ratio, boil up ratio, condenser duty,
and reboiler duty.
 30

Then in part two of the project, simulations of the four distillation columns designed in
part one was carried out in Aspen Plus. The Soave-Rechlich-Kwong property method
was used to assess the validity of the hand calculations. The main outcome of part two
of this project is the comparison of differences between results computed against those
calculated in part one. A summary of the results found from both parts of the project is
illustrated in Table 24.

Table 24. Summary of project outcomes

Column 1 Column 2 Column 3 Purge column

Parameter Aspen Hand Aspen Hand Aspen Hand Aspen Hand

Top 5.39 5.94 1.74 1.79 0.82 0.80 0.35 0.29

Diameter
(m)

Bottom 6.12 8.37 1.86 1.95 0.78 0.91 1.78 0.77

Diameter
(m)

Condenser -36141.2 -35896.6 -3463.3 -3915.4 -886.5 -873.7 -209.6 -153.2

Duty (kW)

Reboiler 33268.6 33291.1 3474.7 3951.8 792.3 801.2 432.8 833.7

Duty (kW)

Since the results from the hand calculations were used in the Aspen simulation,
distillate flowrate, feed conditions, feed location, and theoretical number of stages,
many of the results reported were similar to those obtained on the hand calculations.
Sources of error arise from differences in component fractionation, and the simplifying
assumptions made when calculating tray diameters. The purge column is concluded to
be difficult to accurately design as seen in the large relative errors between he expected
hand calculation and simulation results. Options to replace the purge column with a
flash separation unit may an effective option if benzene recovery is of no importance.
 31

References

1.
2. Commerce USD of. NIST chemistry webbook.
https://webbook.nist.gov/chemistry /. Accessed December 4, 2018.

2. SEPERATION TECHNOLOGY. www.seperationtechnology.com/distillation-

column-tray-selection-1/. Accessed December 2, 2018.