Table of Contents

CHAPTER 1 ...................................................................................................... 2
INTRODUCTION .............................................................................................. 2
1.1 Introduction .......................................................................................... 2
1.2 Physical properties ................................................................................ 2
1.3 Chemical properties ............................................................................... 3
1.4 Supply and Demand .............................................................................. 4
1.5 Production Technologies ........................................................................ 6
CHAPTER 2 .................................................................................................... 11
MATERIAL AND ENERGY BALANCE........................................................... 11
2.1 Introduction ........................................................................................ 11
2.2 Block Flow Diagram ........................................................................... 11
2.3 Material Balance ................................................................................. 12
2.4 Energy Balance ................................................................................... 16
CHAPTER 3 .................................................................................................... 20
REACTOR SIZING CONSIDERING MAIN REACTION ................................... 20
3.1 Reactor Sizing According Algorithm ..................................................... 20
3.2 Catalyst Determination ........................................................................ 23
3.3 POLYMATH Result ............................................................................ 24
REFERENCES ................................................................................................ 28

CHAPTER 1

INTRODUCTION

1.1

Introduction
Ethylbenzene is an organic compound with the formula (C6H5CH2CH3) also

known as phenylethane, ethylbenzl or alpha-methyltoluene, a single ring and alkyl

aromatic compound. In petrochemical industry, the aromatic hydrocarbon is important
and almost exclusively (> 90%) as an intermediate in the production of styrene, which
is used for making polystyrene, it is a common plastic material. In styrene production,
which uses ethylbenzene as a starting raw material, consumes ca. 50% of the worlds
benzene production. Less than 1% of the ethylbenzene produced is used as paint
solvent or as an intermediate for the production of diethylbenzene and acetophenone.
(Ullmman''s, 1985)
It is used as a solvent for aluminium bromide in anhydrous electro deposition
of aluminium. Ethylbenzene is an ingredient in some paints and solvent grade xylene
is nearly always contaminated with a few per cent of ethylbenzene. (Vincent
AVincent A.Welch, 2005)
Essentially all commercial of ethylbenzene production is captive consumed for
the manufacture of styrene monomer. Styrene is used in the production of polystyrene
and a wide variety of other plastics. Of the minor uses, the most significant is in the
paint industry as a solvent, which accounts for <1% of production capacity.
Acetophenone, diethylbenzene, and ethylanthraquinone with smaller volumes also go
toward for the production. (Vincent AVincent A.Welch, 2005)

1.2

Physical properties
Under ordinary conditions, ethylbenzene is a clear, colourless liquid with a

characteristic aromatic odour which can be detected at low concentrations.

Ethylbenzene is an irritant to the skin and eyes. Moreover, it is moderately toxic by

ingestion, respiratory effects such as throat irritation and lung constriction, irritation
to the eyes and skin adsorption. The physical properties of ethylbenzene are as
follows (Ullmman''s, 1985) :
Table 1.1: Physical properties of Ethylbenzene
No.
1

Density

2
3

Melting Point
Boiling Point

Refractive Index

5
6
7
8

Critical Pressure
Critical Temperature
Flash Point
Auto Ignition Temperature

Flammability Limit

10

Latent Heat

11

Heating Value

12

Kinematic viscosity

13

Surface tension

14

Specific Heat Capacity

1.3

Properties
At 150C
At 200C
At 250C
At 101.3 KPa
At 200C
At 250C

lower
upper
fusion
vapour ization
gross
net
At 37.80C
At98.90C
Ideal gas,250C
Liquid,250C

0.87139 g/cm3
0.8669 g/cm3
0.86262 g/cm3
-94.9490C
136.1860C
1.49588
1.49320
3609 KPa
344.020C
150C
4600C
1.0%
86.3 J/gm
335 J/gm
429999 J/gm
40928 J/gm
0.6428x10-6 m2/s
0.390x10-6 m2/s
28.48 mN/m
1169 J kg-1 K-1
1752 J kg-1 K-1

Chemical properties
Chemically, it is a monocyclic alkylaromatic compound with a 106 of

molecular weight. It is miscible with most of the commonly used organic solvents in
any ratio, but is only sparingly soluble in water (170 ppm under ambient conditions).
Spilled ethylbenzene will float on water and partition strongly towards air. No
significant environmental hazards are expected due to its high evaporation rate.
Being rather volatile and having a flash point of 19-23 C, ethylbenzene is
classified as a highly flammable substance, which in use may form flammable or
explosive vapour-air mixtures. The most important commercial reaction of
Ethylbenzene is its dehydrogenation to styrene. The reaction is carried out at high

temperature (600-6600C) usually over an iron oxide catalyst. Steam is used as

diluents. Commercially, selectivitys to styrene range from 89 to 96% with per-pass
conversions of 65-70%.
The production by products is reduced if the temperature is gradually lowered
during the course of the reaction. The hydro peroxide is subsequently reacted with
propene in a process that yields styrene and propylene oxide as co products. With
suitable catalyst, it can be converted to xylenes. Commercially processes for
isomerising xylenes usually involve the catalytic isomerisation or dealkylkylation of
Ethylbenzene. Like toluene, it may be dealkylated catalytically or thermally to
benzene. It is also undergoes other reaction typical of alkyl aromatic compounds.
(Vincent AVincent A.Welch, 2005)

1.4

Supply and Demand

We have mentioned that ethyl benzene is a colourless liquid with a gasoline

odor and high inflammability. So that it is widely used in the petrochemical industry
in manufacturing of styrene.
Styrene is used mostly important applications of ethylbenzene that were
manufactured

in polymer production for polystryrene and

mostly in polymer

production for polystyrene, acrylonitrile-butadiene-styrene (ABS) and styreneacrylonitrile (SAN) resins, styrene-butadiene elastomers and latexes, and unsaturated
polyester resins..
It is also used as an intermediate material in the production of plastic products
and is utilized as one of the basic raw materials in the production of various
chemicals. Ethylbenzene also a good solvent which it have in different sectors like in
the rubber industry, ink industry, the major markets of the styrene ware include
packaging, electrical/electronic/appliances, construction and consumer products.
The global demand for ethyl benzene is growing wherein the Asia Pacific
region has retained more than 47% of the market. China is the largest consumer and
producer of ethyl benzene, having a market share of 28%. It is because, the value of

Ethyl Benzene were so high that will give benefit to the industry to produce more
product that were linked to Ethyl Benzene.
This shows that the Ethyl Benzene (EB) is quite an important chemical
product that has a lot of uses to the industry. Based on analysis, The Asia-Pacific is
the biggest market of benzene consuming a significant share of the total consumption
in 2012, and it is also the second fastest growing market next to ROW. The
consumption patterns of benzene and its various derivatives are continuously showing
an upward trend which is mainly due to the shift of manufacturing industry to the
Asia-Pacific on account of increasing demand and low cost of production. China is
the leading country in the region in terms of both, production as well as consumption
of benzene and its derivatives, while the Indian market, despite being small in size, is
expected to be a market with high potential (PRNewswire , New York, June 19,
2014).

Figure 1. 1: The consumption of Ethyl benzene in the world in 2013

Figure 1.1 shows the consumption of Ethyl benzene in the world in 2013. The
world consume the EB about 99% to produce a lot of variety product that will
generate economy and about 1% consumed of ethylbenzene is used for other
applications.

For instance, global demand for ethyl benzene amounted to 28,567,852 tons
in 2014 (BGI research, 2012). The global EB market was dominated by the AsiaPacific region, with the domestic markets in developing economies expanding
exponentially (Global Chemical Price, 2013). The increasing standard of living and
increased styrene capacities across the globe increased the usage of EB in a number of
countries. With demand recovery expected in developed markets and increasing
demand expected from developing economies, overall global EB demand is expected
to have reached 34,667,874 tons by 2020 (GBI Research, 2012). Figure 1.2 shows
global demand trends for EB in volume terms from 2000 to 2020.

Figure 1. 2: Global Demand Trends for EB in volume terms from 2000 to 2020 by
GBI Research (2012)

1.5

Production Technologies
Currently, almost all ethylbenzene is produced commercially by alkylating

benzene with ethylene. There are different manufacturing processes available for
ethylbenzene .Some these are listed below:

1) Liquid phase aluminum chloride catalyst process

2) Vapour-phase zeolite catalyst process
3) Liquid phase zeolite catalyst process
4) Mixed Liquid-Vapour Phase zeolite Catalyst process

1.5.1 Liquid Phase Aluminium Chloride Catalyst Process

This is the first process used in producing of ethylbenzene since 1930s.
Alkylation of benzene with in the presence of an aluminum chloride catalyst complex
is exothermic (_H-114 kJ/mol); the reaction is very fast and produces almost
stoichiometric yields of 7thyl benzene. In addition to AlCl3, a wide range of Lewis
acid catalysts, including AlBr3, FeCl3, and BF3, have been used. Aluminum chloride
processes generally use ethyl chloride or hydrogen chloride as a catalyst promoter.
These halide promoters reduce the amount of AlCl3 required.

1.5.2 Vapour-Phase Zeolite Catalyst Process

Vapour-phase alkylation has been practiced since the early 1940s, but at that
time processes were unable to compete with liquid-phase aluminum chloride based
technology. The alkar process developed by UOP, based on boron trifluoride catalyst,
had modest success in the 1960s, but fell from favour because of high maintenance
costs resulting from the severe corrosion caused by small quantities of water.
Nevertheless, some Ethylbenzene units continue to use this process. The Mobil
badger Ethylbenzene process represents the latest and most successful vapour phase
technology to be introduced. The process was developed in the 1970s around.

1.5.3 Liquid Phase Zeolite Catalyst Process

The EBMax process offered by Mobil/badger is a liquid phase alkylation
reaction using a catalyst based on the MCM-22. A commercial plant based on the
EBMax technology was commissioned in 1955 at Chiba Styrene Monomer Company.

1.5.4

Mixed Liquid-Vapour Phase zeolite Catalyst process

The CDTECH process is based on mixed liquid-vapour phase alkylation reactor section. The design of commercial plant is similar to the

liquid phase technologies except for the design of the alkylation reactor which combines catalytic reaction with distillation into a single
operation.
Table 1.2: The Comparison for Production Technology of Ethylbenzene. (Shenglin Liu, March 2009)
Properties
Operating
Temperature
Operating
Pressure
Conversion
Phase

Catalyst

Advantages

Liquid Phase Aluminium

Chloride Alkylation

Vapour-phase Zeolite
Alkylation

Liquid phase Zeolite

Alkylation

400-450 C

450 to 600 C.

Mixed Liquid-vapour phase

Zeolite Alkylation

2-3 MPa (20-30 bars).

99%
Three phase are present ;
Aromatic liquid, ethylene
gas, and a liquid catalyst
complex phase
Aluminium Chloride
catalyst complex
i.
The aluminium
chloride present in
alkylation reactor effluent
catalyst trans alkylation
reaction.
ii.
Reaction is very

100%
The high-activity catalyst allows
transalkylation and alkylation to
occur simultaneously in a single
reactor

100%

100%

The alkylation reactor is

maintained in liquid phase

Mixed liquid-vapour phase

Zeolite Catalyst

Zeolite Catalyst

Zeolite Catalyst

i.
Use of zeolite catalyst
that eliminated issues associated
with corrosion and waste
disposal of aluminium chloride
ii.
The original vapour
phase design accomplished the

i.
The liquid phase
zeolite catalyst process
operates at substantially
lower temperature decreased
side reactions dramatically
resulting in ultra-high purity

i.
Combines catalyst
reaction with distillation into
single operation
ii.
The exothermic heat
of reaction creates
vaporisation necessary to

fast in presence of
Aluminum chloride
&produces almost
stoichiometric yields of
Ethylbenzene.
iii.
Essentially 100%
of ethylene is converted

i.
Handling and
disposal of aluminium
chloride catalyst and waste
has become increasingly
more costly and
complicated because of
environmental
considerations
Disadvantages
ii.
Equipment and
piping corrosion and
fouling along with related
environmental issues led
to development of EB
process based on solid
acid heterogeneous
catalysts

alkylation and trans alkylation

reactions in single reactor
iii.
The third generation
technology is capable of
achieving EB yield greater than
99%
iv.
The third generation
technology offered significant
benefits in purity ,capital cost

i.
The significant extent of
isomerisation reactions and
catalyst deactivation by
deposition of carbonaceous
material are most important
problems associated with high
temperature
ii.
The length of time
between regeneration can vary
from as little as 2 months to
slightly more than 1 year
depending on specific plant
design and operating conditions
iii.
Because the reactors
must be taken off line for
regeneration ,on-stream

EB product
ii.
The plant achieve
high on stream efficiency
often greater than 99% which
results in low turnaround &
maintenance cost
iii.
EBZ-500 catalyst has
operating length of more than
8year without catalyst
regeneration
iv.
The regeneration is
mild carbon burn procedure
that is relatively inexpensive

effect distillation
iii.
Capable of using
dilute ethylene feed e.g. Off
gas from a fluid catalytic
cracking plant or dilute
ethylene from steam cracker
iv.
In general ethylene
feed streams containing
significant amounts of
hydrogen, methane or ethane
do not require some pretreatment. (David Netzer,
1999)

Do not have disadvantage

iii.
Major equipment
pieces needed to replace
on regular schedule
because of corrosion
which results in extensive
turnarounds poor plant onstream efficiency and thus
are primary contributors to
the high operating costs
associated with aluminium
chloride

efficiency can be low resulting

in high operating costs for
vapour phase plant
iv.
Additional equipment
may be required for regeneration
procedure depending on specific
plant design which adds capital
cost to plant

From above advantages & disadvantages for different processes we select Vapour Phase Zeolite Catalyst process (UOP). Since it has
more advantages over other existing manufacturing process for Ethylbenzene. Not only that, it also have long catalyst run-length with excellent
stability which can minimizes plant downtime, and It has highly selective reaction that are insignificant amount of xylenes are produced,
providing a highest product quality. Also it requires less pure benzene & ethylene. Less harm full to environment also. (technology, 2012)

CHAPTER 2

MATERIAL AND ENERGY BALANCE

2.1

Introduction
This chapter will focus on calculation of material and energy balance for

production of 40,000 MT of Ethylbenzene. The reaction kinetics of EB production is

as follows. The production of ethylbenzene (C6H5C2H5) takes place with the direct
addition reaction between ethylene (C2H4) and benzene (C6H6).
C6H6 + C2H4 C6H5C2H5

----- (1)

However, there is another inevitable reaction takes place at the same time as
reaction (1) which is to produce diethylbenzene (C6H4(C2H5)2), an unwanted product.
C6H5C2H5 + C2H4 C6H4(C2H5)2

2.2

----- (2)

Block Flow Diagram

To roughly interpret the process of the Ethylbenzene production, an input-

output structure of reactor is illustrated as shown in Figure 2.1. In stream 1, there is

pure feed of Benzene, n1, and in stream 2, a pure feed of Ethylene, n2. Stream 3
consists of unconverted ethylene n3 and benzene n4, ethylbenzene n5, as well as
diethylbenzene n6.

Figure 2. 1: Input-output structure of reactor of Ethylbenzene plan

2.3

Material Balance
As this is mini project for Chemical Reaction Engineering II, we will consider

the material balance in the reactor only. Analysis of material balance follows the
extent of reaction method. The symbols 1 and 2 are used to denote the extents of
reaction for the first and second reaction, Equation (1) and Equation (2) respectively.
The material balances of all chemical species are generally computed using
the correlation as follows:
i = 0 + vi 1 -----(3)
where i is molar flow rate of the species i and vi is the stoichiometric coefficient. The
summary of using extent of reaction is as in Table 2.1.
Table 2.1: Material Balance Summary
Species
Benzene
Ethylene
Ethylbenzene
Diethylbenzene

Inlet
FB
FE
0
0

Change
- 1
- 1- 2
1- 2
2

Outlet
0
0
PEB
PDEB

The capacity of the plant producing commercial grade ethylbenzene is 40,000

metric tonne per year and it has been assumed that the plant operates 8000 hours per
year with about 32 days for shutdown, maintenance and troubleshooting. The basis of
production of ethylbenzene per day will be used.
----- (4)
From Equation (4), 5000 kg of Ethylbenzene will be produced per hour. The
assumption of calculation are listed as follows;

Pure benzene and ethylene

All gases behave ideally

Yield is 99.99%

90% conversion of ethylene (limiting reactant) to ethylbenzene &

diethylbenzene

Molecular mass for each species is summarized in Table 2.2

Table 2.2: Molecular Mass of Species Involved in the Process
Species
Ethylene
Benzene
Ethylbenzene
Diethylbenzene

Ethylene
Ethylene inlet into the reactor, FE = FFE + (1 - X)
= FFE/X
= PEB/YX
= 47.09/0.99 (0.9)
n2

= 52.85 kmol/hour

Molecular Mass (kg/kmol)

28.05
78.11
106.17
134.22

Ethylene outlet from the reactor, FE = FFE + (1-X)

= PEB/YX * (1-X)
= 47.09/0.99 (0.9) * (1-0.9)
n3

= 5.29 kmol/hour

Benzene
For PEB,
n5

==

= 47.09 kmol/hour

For benzene inlet into the reactor,

= PEB/Y+FE (3 X)
= 47.09/0.99 + 52.85 (3-0.90)
n1

= 158.55 kmol/hour

Benzene outlet from the reactor,

= PEB/YX (3-X)
= 47.09/0.99(0.9) * (3-0.90)
n4

= 110.99 kmol/hour

Diethylbenzene
Diethylbenzene outlet from the reactor, PDEB=PEB/YX * (1-0.99)
= 47.09/0.99 (0.9) * (0.01)
n6

= 0.53 kmol/hour

The results of calculations are tabulated as in Table 2.3. It is shown from total
of mass balance, the calculation is considered balanced.
Table 2.3: Summary of Mass Balance.

Species
Benzene
Ethylene
Ethylbenzene
Diethylbenzene
Total

Inlet
(kmol/hour)
158.55
52.85
0
0
211.4

Outlet
(kmol/hour)
110.99
5.29
47.09
0.53
163.9

Inlet
(kg/hour)
12384.3405
1482.4425
0
0
13866.783

Outlet
(kg/hour)
8669.4289
148.3845
4999.5453
71.1366
13888.4953

2.4

Energy Balance
In this part, only energy balance in the packed bed reactor will be calculated

accordingly. Figure 2.2 shows input-output structure of temperature in the said reactor, where
temperature feed is at 298K, while the temperature outlet is 573K. The reactor operates at
573K and 5000 kPa.

Figure 2. 2: Input-output structure of temperature in reactor

The assumptions for energy balance calculation are as follows;

The process follow the law of conservation of energy where:

Energy out = Energy in + Generation Consumption Accumulation

Steady-state condition in all equipment.

Kinetic energy, potential energy and shaft work change for these streams will be
neglected and only enthalpy changes take place. Hence the energy balance equation
equal to Q = H

Ideal properties for evaluating the energy balances of the process streams. This means
the pressure effect can be neglected.

No heat of mixing and pressure effect on H.

Reference temperature for all the calculation is 1 atm and 25C.

Figure 2.3 shows structure of enthalpy path of reaction from 298K to 573K, where H
is enthalpy change of the reaction, Hrxn is heat of reaction of benzene and ethylene to
ethylbenzene at 298K and HP, 1 denotes enthalpy change of ethylbenzene from 298K to
573K.

Figure 2. 3: Enthalpy structure for energy balance

As both ethylene and benzene enter in gas phase at 298K (Smith, 1925), no heat of
vaporization is required. To aid the calculation, thermodynamic properties is tabulated as in
Table 2.4.
Table 2.4: Thermodynamic Properties of the Species Involved (Smith, 1925)
Species
C2H4 (Ethylene)
C6H6 (Benzene)
C6H5C2H5 (Ethylbenzene)

A
1.424
-0.206
1.124

B (103)
14.394
39.064
55.380

C (106)
-4.392
-13.301
-18.476

2.4.1 Heat of Reaction, Hrxn at 298 K:

According to Smith (1925), the heat of reaction of ethylene, benzene, and
ethylbenzene are as follows;
Hf 298C Ethylene (gas)

: 52510 J/mol

Hf 298C Benzene (gas)

: 82930 J/mol

Hf 298C Ethylbenzene (gas)

: 29920 J/mol


From equation above,
Hrxn = 29920 82930 52510
Hrxn = -105520 J/mol

The heat of reaction is calculated by using formula;

[ ]

The heat of reaction of Benzene from 298 K to 573 K

C6H6 = 3904.97 J/mol

The heat of reaction of Ethylene from 298 K to 573 K

C2H4 = 1878.78 J/mol

The heat of reaction of Ethylbenzene from 298 K to 573 K

C6H5C2H5 = 5945.88 J/mol

The total heat of reaction of benzene, ethylene, ethylbenzene from 298 K to 573 K
HP,1 =

C6H6 +

C2H4 +

= 3904.97 +1878.78 + 5945.88

= 11729.63 J/mol

C6H5C2H5

To find the total heat of reaction

Total, H

= Hrxn + HP,1
= -105520 +11729.63
= - 93, 790.37 J/mol

Since alkalynation of ethylbenzene is exothermic reaction, the heat of reaction

calculated have negative value indicated it is in exothermic reaction.

CHAPTER 3
REACTOR SIZING CONSIDERING MAIN REACTION

3.1

Reactor Sizing According Algorithm

The reactor is determined to packed bed reactor. Manually, calculation is done by

following the algorithm as studied.

Recall the reaction,

Mechanism,
Adsorption:
Surface area:
Desorption:
Rate law,
Adsorption:

Surface area:

Desorption:

]
]

And it is assumed that the limiting step is surface reaction,

( )

( )

( )
[

( )

Site balance,

[
]
substitute (1),(2),(3)and (5) into (4)

( )

]
[

],

Stoichiometry

Species
Benzene

Inlet

Ethylene

Ethylbenzene

Rearranging

Change

Outlet
(
)

Concentration
(

)( )

)( )

)( )

Pressure

)(

)(

)(

Where
4

6.344 X 10
k1 [kmol/m3 cat/h/atm2 ] 0.69 10 6 exp
RT

162 ,730
K A [atm -1 ] 1.2328 10 17 exp

RT

35,368
K B [atm -1 ] 2.0850 10 4 exp

RT
4

3.933X 10
K A [atm-1 ] 1.5202 10 2 exp
RT

Design Equation

Rate law
[

Stoichiometry
(

Combine

FAO = 158.55 kmol/hr

PAO = 5000 kPa
Temperature reactor = 573 K

3.2

Catalyst Determination
It is chosen that zeolite is the catalyst for this Ethylbenzene production. And its

properties is evaluated as below;

Dp

= 0.0005 m

Void fraction

= 0.45

= 1.6404 x 10-3 ft

= 30 000 kPa = 297 atm

= 2200 kg/m3 = 62.99 kg/ft3

Bulk density of catalyst

Ac

= 0.0144 ft2 = 0.0013378 m2

= 1.2928 m3/s

= Ac x Q = 1.2928 x 0.0013378 = 1.7295 x 10-3 kg/m2.s

gc

= 32.174 lbm.ft/s2.lbf = 4.17 x 108 lbm.ft/h2.lbf

= 2.71 x 10-5 Pa.s = 0.06556 lbm/ft.h

= 0.7 kg/m3 = 0.0437 lbm/ft3
= u = 1.21067 kg/m2.s = 0.8927 lbm / ft2.h

Therefore,
(

(
(

)(

)(
)(

)
)(

3.3

( )(
)(

)(
(

)(

)
)

)
)(

)(

POLYMATH Result
In order to find the weight of catalyst, the simulation is ran by using Polymath

software as shown below,

)]

POLYMATH Report

No Title
30-Dec-2014

Ordinary Differential Equations

Calculated values of DEQ variables

Variable Initial value Minimal value Maximal value Final value
1

3.482E-06

3.482E-06

3.482E-06

3.482E-06

-0.1666667

-0.1666667

-0.1666667

-0.1666667

Fao

158.55

158.55

158.55

158.55

k1

1.136199

1.136199

1.136199

1.136199

Ka

0.0084311

0.0084311

0.0084311

0.0084311

Kb

0.3494354

0.3494354

0.3494354

0.3494354

Kc

-3.949E-06

-3.949E-06

-3.949E-06

-3.949E-06

Pa

5000.

5000.

Pao

5000.

5000.

5000.

5000.

10 Pb

2.5E+04

2.372E+04

2.5E+04

2.372E+04

11 Pc

5993.528

5928.934

12 R

8.314

8.314

8.314

8.314

13 r1

-1.842766

-1.842766

14 rT

-1.842766

-1.842766

15 T

573.

573.

573.

573.

16 W

8100.

8100.

17 X

1.

1.

18 y

1.

0.9881557

1.

0.9881557

Differential equations
1 d(X)/d(W) = -rT/Fao
design equation for packed bed reactor

2 d(y)/d(W) = - A * (1+(E*X))/(2*y)
Explicit equations
1

Fao = 158.55

Pao = 5000

E = -1/6

R = 8.314

T = 573

k1 = 0.69 *10^(6)* exp(-6.344*10^4/(R*T))

Ka = 1.2328 *10^(-17) * exp (162730/(R*T))

Kb = 2.085*10^(-4) * exp(35368/(R*T))

Kc = -1.5202 *10^(-2) * exp(-3.933*10^4/(R*T))

10 Pa = Pao * y*(1-X) /(1+E*X)

11 Pb = Pao *y* (5 - X)/(1+E*X)
12 Pc = Pao *y* (X)/(1+E*X)
13 r1 = -k1 * Pa * Pb / (1 + Ka * Pa + Kb * Pb + Kc * Pc)^2

14 A = 3.482*10^(-6)
alpha

15 rT = r1
General
Total number of equations

17

Number of differential equations 2

Number of explicit equations

15

Elapsed time

0.000 sec

Solution method

RKF_45

Step size guess. h

0.000001

Truncation error tolerance. eps 0.000001

Figure 3. 1: Graph obtained from Polymath simulation

W
0
22.95491
40.55491
49.35491
58.15491
66.95491
84.55491
93.35491
102.1549
110.9549
128.5549
137.3549
146.1549
154.9549
172.5549
181.3549
190.1549
198.9549
216.5549
225.3549
234.1549
242.9549
260.5549
269.3549
278.1549
286.9549
304.5549
313.3549

X
0
0.2396088
0.3891483
0.4539301
0.5126204
0.565648
0.656403
0.6949469
0.7294536
0.7602877
0.8122901
0.8340773
0.8534292
0.8705981
0.8992874
0.9112068
0.9217439
0.9310528
0.9465244
0.9529215
0.9585615
0.9635323
0.9717691
0.9751658
0.9781561
0.9807882
0.9851426
0.9869357

X calc
0.767278907
0.774224554
0.779549923
0.782212608
0.784875292
0.787537977
0.792863346
0.795526031
0.798188713
0.800851397
0.806176767
0.808839451
0.811502136
0.814164821
0.81949019
0.822152875
0.82481556
0.827478244
0.832803614
0.835466298
0.838128983
0.840791668
0.846117037
0.848779722
0.851442406
0.854105091
0.859430461
0.862093145

X residual
0.767278907
0.534615754
0.390401623
0.328282508
0.272254892
0.221889977
0.136460346
0.100579131
0.068735113
0.040563697
-0.006113333
-0.025237849
-0.041927064
-0.056433279
-0.07979721
-0.089053925
-0.09692834
-0.103574556
-0.113720786
-0.117455202
-0.120432517
-0.122740632
-0.125652063
-0.126386078
-0.126713694
-0.126683109
-0.125712139
-0.124842555

X residual ^2
0.588716922
0.285814004
0.152413427
0.107769405
0.074122726
0.049235162
0.018621426
0.010116162
0.004724516
0.001645414
3.73728E-05
0.000636949
0.001757879
0.003184715
0.006367595
0.007930602
0.009395103
0.010727689
0.012932417
0.013795724
0.014503991
0.015065263
0.015788441
0.015973441
0.01605636
0.01604861
0.015803542
0.015585663

Table 3. 1: Result of simulation

From Table 3.1, at approximately 90% conversion the weight of catalyst required is
172.55 kg. Hence, analyzing the reactor sizing,
AC = 0.0144 ft2 = 0.0013378 m2
(

)(

= 106.60 m

= 17.76 m
It is determined that the length of the reactor is 106.6 m while its diameter is 17.76 m

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