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 world’s
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. Properties
At 150C 0.87139 g/cm3
At 200C 0.8669 g/cm3
1 Density
At 250C 0.86262 g/cm3
2 Melting Point -94.9490C
3 Boiling Point At 101.3 KPa 136.1860C
At 200C 1.49588
4 Refractive Index
At 250C 1.49320
5 Critical Pressure 3609 KPa
6 Critical Temperature 344.020C
7 Flash Point 150C
8 Auto Ignition Temperature 4600C
lower 1.0%
9 Flammability Limit
upper -
fusion 86.3 J/gm
10 Latent Heat
vapour ization 335 J/gm
gross 429999 J/gm
11 Heating Value
net 40928 J/gm
At 37.80C 0.6428x10-6 m2/s
12 Kinematic viscosity
At98.90C 0.390x10-6 m2/s
13 Surface tension 28.48 mN/m
Ideal gas,250C 1169 J kg-1 K-1
14 Specific Heat Capacity
Liquid,250C 1752 J kg-1 K-1

1.3 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, selectivity’s 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 styrene-
acrylonitrile (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 Asia-
Pacific 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 1930’s.

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 1970’s 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)

Liquid Phase Aluminium Vapour-phase Zeolite Liquid phase Zeolite Mixed Liquid-vapour phase
Properties
Chloride Alkylation Alkylation Alkylation Zeolite Alkylation
Operating
400-450 C 450° to 600° C.
Temperature
Operating
2-3 MPa (20-30 bars).
Pressure
Conversion 99% 100% 100% 100%
Three phase are present ; The high-activity catalyst allows
Aromatic liquid, ethylene transalkylation and alkylation to The alkylation reactor is
Phase Mixed liquid-vapour phase
gas, and a liquid catalyst occur simultaneously in a single maintained in liquid phase
complex phase reactor
Aluminium Chloride
Catalyst Zeolite Catalyst Zeolite Catalyst Zeolite Catalyst
catalyst complex
i. The aluminium i. Use of zeolite catalyst i. The liquid phase i. Combines catalyst
chloride present in that eliminated issues associated zeolite catalyst process reaction with distillation into
alkylation reactor effluent with corrosion and waste operates at substantially single operation
Advantages
catalyst trans alkylation disposal of aluminium chloride lower temperature decreased ii. The exothermic heat
reaction. ii. The original vapour side reactions dramatically of reaction creates
ii. Reaction is very phase design accomplished the resulting in ultra-high purity 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 EB product effect distillation
reactions in single reactor ii. The plant achieve iii. Capable of using
iii. The third generation high on stream efficiency dilute ethylene feed e.g. Off
technology is capable of often greater than 99% which gas from a fluid catalytic
achieving EB yield greater than results in low turnaround & cracking plant or dilute
99% maintenance cost ethylene from steam cracker
iv. The third generation iii. EBZ-500 catalyst has iv. In general ethylene
technology offered significant operating length of more than feed streams containing
benefits in purity ,capital cost 8year without catalyst significant amounts of
regeneration hydrogen, methane or ethane
iv. The regeneration is do not require some pre-
mild carbon burn procedure treatment. (David Netzer,
that is relatively inexpensive 1999)
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
Do not have disadvantage
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
 iii. Major equipment
pieces needed to replace
on regular schedule
because of corrosion
which results in extensive
turnarounds poor plant on-
stream 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 ξ1 and ξ2 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:

ṅi = ṅ0 + vi ξ1 -----(3)

where ṅi 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 Inlet Change Outlet

Benzene FB - ξ1 0
Ethylene FE - ξ1- ξ2 0
Ethylbenzene 0 ξ1- ξ2 PEB
Diethylbenzene 0 ξ2 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 Molecular Mass (kg/kmol)

Ethylene 28.05
Benzene 78.11
Ethylbenzene 106.17
Diethylbenzene 134.22

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
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 =ζ= = 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.

Inlet Outlet Inlet Outlet

Species
(kmol/hour) (kmol/hour) (kg/hour) (kg/hour)
Benzene 158.55 110.99 12384.3405 8669.4289
Ethylene 52.85 5.29 1482.4425 148.3845
Ethylbenzene 0 47.09 0 4999.5453
Diethylbenzene 0 0.53 0 71.1366
Total 211.4 163.9 13866.783 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 25°C.
 Figure 2.3 shows structure of enthalpy path of reaction from 298K to 573K, where ∆H
is enthalpy change of the reaction, ∆H°rxn 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 A B (103) C (106)

C2H4 (Ethylene) 1.424 14.394 -4.392
C6H6 (Benzene) -0.206 39.064 -13.301
C6H5C2H5 (Ethylbenzene) 1.124 55.380 -18.476

2.4.1 Heat of Reaction, ∆H°rxn at 298 K:

According to Smith (1925), the heat of reaction of ethylene, benzene, and

ethylbenzene are as follows;

ΔH˚f 298°C Ethylene (gas) : 52510 J/mol

ΔH˚f 298°C Benzene (gas) : 82930 J/mol
ΔH˚f 298°C Ethylbenzene (gas) : 29920 J/mol
 ∑

From equation above,

∆H°rxn = 29920 – 82930 – 52510

∆H°rxn = -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 + C6H5C2H5

= 3904.97 +1878.78 + 5945.88

= 11729.63 J/mol
To find the total heat of reaction

Total, ΔH = ∆H°rxn + ∆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 Inlet Change Outlet Concentration

A Benzene ( )
( )( )
B Ethylene ( )
( )( )
C Ethylbenzene ( )
( )( )

Rearranging 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 = 1.6404 x 10-3 ft

Void fraction = 0.45

= 30 000 kPa = 297 atm

Bulk density of catalyst = c = 2200 kg/m3 = 62.99 kg/ft3

Ac = 0.0144 ft2 = 0.0013378 m2
Q = 1.2928 m3/s
u = 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
µ = 2.71 x 10-5 Pa.s = 0.06556 lbm/ft.h
= 0.7 kg/m3 = 0.0437 lbm/ft3
G = 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
Ordinary Differential Equations 30-Dec-2014

Calculated values of DEQ variables

Variable Initial value Minimal value Maximal value Final value
1 A 3.482E-06 3.482E-06 3.482E-06 3.482E-06
2 E -0.1666667 -0.1666667 -0.1666667 -0.1666667
3 Fao 158.55 158.55 158.55 158.55
4 k1 1.136199 1.136199 1.136199 1.136199
5 Ka 0.0084311 0.0084311 0.0084311 0.0084311
6 Kb 0.3494354 0.3494354 0.3494354 0.3494354
7 Kc -3.949E-06 -3.949E-06 -3.949E-06 -3.949E-06
8 Pa 5000. 0 5000. 0
9 Pao 5000. 5000. 5000. 5000.
10 Pb 2.5E+04 2.372E+04 2.5E+04 2.372E+04
11 Pc 0 0 5993.528 5928.934
12 R 8.314 8.314 8.314 8.314
13 r1 -1.842766 -1.842766 0 0
14 rT -1.842766 -1.842766 0 0
15 T 573. 573. 573. 573.
16 W 0 0 8100. 8100.
17 X 0 0 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
2 Pao = 5000
3 E = -1/6
4 R = 8.314
5 T = 573
6 k1 = 0.69 *10^(6)* exp(-6.344*10^4/(R*T))
7 Ka = 1.2328 *10^(-17) * exp (162730/(R*T))
8 Kb = 2.085*10^(-4) * exp(35368/(R*T))
9 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 X X calc X residual X residual ^2
0 0 0.767278907 0.767278907 0.588716922
22.95491 0.2396088 0.774224554 0.534615754 0.285814004
40.55491 0.3891483 0.779549923 0.390401623 0.152413427
49.35491 0.4539301 0.782212608 0.328282508 0.107769405
58.15491 0.5126204 0.784875292 0.272254892 0.074122726
66.95491 0.565648 0.787537977 0.221889977 0.049235162
84.55491 0.656403 0.792863346 0.136460346 0.018621426
93.35491 0.6949469 0.795526031 0.100579131 0.010116162
102.1549 0.7294536 0.798188713 0.068735113 0.004724516
110.9549 0.7602877 0.800851397 0.040563697 0.001645414
128.5549 0.8122901 0.806176767 -0.006113333 3.73728E-05
137.3549 0.8340773 0.808839451 -0.025237849 0.000636949
146.1549 0.8534292 0.811502136 -0.041927064 0.001757879
154.9549 0.8705981 0.814164821 -0.056433279 0.003184715
172.5549 0.8992874 0.81949019 -0.07979721 0.006367595
181.3549 0.9112068 0.822152875 -0.089053925 0.007930602
190.1549 0.9217439 0.82481556 -0.09692834 0.009395103
198.9549 0.9310528 0.827478244 -0.103574556 0.010727689
216.5549 0.9465244 0.832803614 -0.113720786 0.012932417
225.3549 0.9529215 0.835466298 -0.117455202 0.013795724
234.1549 0.9585615 0.838128983 -0.120432517 0.014503991
242.9549 0.9635323 0.840791668 -0.122740632 0.015065263
260.5549 0.9717691 0.846117037 -0.125652063 0.015788441
269.3549 0.9751658 0.848779722 -0.126386078 0.015973441
278.1549 0.9781561 0.851442406 -0.126713694 0.01605636
286.9549 0.9807882 0.854105091 -0.126683109 0.01604861
304.5549 0.9851426 0.859430461 -0.125712139 0.015803542
313.3549 0.9869357 0.862093145 -0.124842555 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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