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CSTR-100 3
Q-100

Fri May 5 20:36:07 2023 Case: 606 nrtl new.hsc Flowsheet: Case (Main)
 COLLEGE OF ENGINEERING
SCHOOL OF CHEMICAL ENGINEERING
UITM SHAH ALAM

PROJECT 1 REPORT
PRODUCTION OF ETHYLBENZENE (GROUP 4)

CPE605: PROCESS MODELLING

NAME & STUDENT ID:

MUHAMMAD ADIB BIN MOHD SUHAIME 2020853622

MUHAMMAD AKMAL AFHAMMUDDIN BIN SHAMSUL 2020828576
MUHAMMAD NABIL MAHATHIR BIN FAIZAL 2020614238

LECTURER’S NAME:
DR SUFFIYANA AKHBAR

DATE OF SUBMISSION:
5th MAY 2023
PROJECT INTRODUCTION

The objective of the project was to perform a detailed study on an ethylbenzene production
process. The focus lies on designing the overall dimensions of the reactor by using
mathematical models developed using the principle of mass, moles and energy balances.
Dimension of the reactor can be determined by calculating the working volume of the reactor
of the chosen chemical process by using concentration profile and temperature profile. Then,
the working volume is utilised to obtain the product yield.

PROCESS BACKGROUND

Petrochemicals, which transform crude oil and natural gas into a variety of everyday products
including plastics, fertilisers, containers, clothing, digital and medical equipment, detergents
and tyres, are crucial to today's contemporary society. In addition to goods that are essential
to our daily life, such as solar panels, wind turbine blades, batteries, buildings' thermal
insulation, and electric components of automobiles, petrochemicals are also employed in
many other facets of the renewable energy system. The main usage is progressively moving
towards petrochemicals. Ethylbenzene is one of the most extensively manufactured and
widely used petrochemicals.

A popular plastic substance, ethyl benzene is an aromatic hydrocarbon that is also significant
in the petrochemical sector and used as an intermediary in the manufacturing of styrene, which
is used to create polystyrene (Utkarsh et al., 2014). The organic molecule ethylbenzene,
commonly referred to as phenylethane, ethylbenzl, or alpha-methyltoluene, has the chemical
formula (C6H5CH2CH3). Ethylbenzene (EB) is a colourless, very flammable liquid with a
pleasant fragrance resembling that of petrol. The production of ethylbenzene typically involves
the alkylation of benzene with ethylene, a process that can be carried out using different
catalysts and reaction conditions depending on the desired purity and yield of the product.
Ethyl benzene is created during this procedure by the reaction of benzene with ethylene.
PROCESS CHEMISTRY

Ethylbenzene is produced commercially through alkylation of benzene with ethylene

process. This reaction will yield the desired product which is ethylbenzene. The zeolite
catalysed reaction is now used in the majority of current ethylbenzene manufacturing
facilities (Elena et al., 2016). In an alkylation reactor, ethylene in its liquid phase undergoes
nearly full reaction, followed by an excess of benzene, which is required to generate
ethylbenzene (EB).

C6H6 + C2H4 → C6H5CH2CH3 - Reaction1

The side reaction between ethylene and ethylbenzene produces diethylbnzene which is
undesired product. The chemical equation is as below:

C6H5C2H5 + C2H4 → C6H4 (C2H5)2 - Reaction 2

The second side reaction occur when diethyl benzene reacts with benzene to produce
ethylbenzene. The chemical equation is as below:

C6H4(C2H5)2 + C6H6 → C6H5CH2CH3 - Reaction 3

PROCESS CONDITION

• Exothermic Reaction- The alkylation of the ethylene and benzene will liberate heat.
Therefore, it requires a controlled heat source which is energy stream (Q-100) to
maintain the desired reaction temperature.
• Irreversible Reaction- The alkylation of ethylene and benzene and other two side
reactions with the presence of catalyst are forward reaction.
• Reaction occurs in heterogeneous condition, the catalyst in solid phase but the
reaction in liquid phase.
• Temperature: 145.7 °C
• Pressure: 3962 kpa
5.1
• Production capacity: 25000 tonnes / year
PROCESS SELECTION

PROPERTIES LIQUID-PHASE ZEOLITE ALKYLATION

OPERATING 90 - 200 °C
TEMPERATURE

OPERATING 70 – 50 psig
PRESSURE

CONVERSION 100 %

PHASE The alkylation reactor is maintained in liquid phase

CATALYST Zeolite Catalyst

ADVANTAGES 1. The liquid phase zeolite catalyst process operates at substantially

lower temperature decreased side reactions dramatically resulting in
ultra-high purity EB product
2. The plant achieves high onstream efficiency often greater than 99%
which results in low turnaround & maintenance cost.
3. EBZ-500 catalyst has operating length of more than 3 year without
catalyst regeneration

Kinetic parameters of reactions of benzene alkylation with ethylene is as table below.

Reaction A0, sec-1 E0, kJ/mole k, sec-1

Reaction 1 1.17x 108 152.49 6.3x 10-13

Reaction 2 1.57x 107 141.61 2.36x 10-12

Reaction 3 1.23x 106 171.86 1.76x10-17

The kinetic parameter values were obtained from Thermodynamic Analysis of Benzene
Alkylation with Ethylene, 2015.
 7.1

PROCESS DESCRIPTION

The Process Flow Diagram (PFD) for the production of ethylbenzene is shown in figure 1.
Benzene was fed from storage to an on-site benzene feed drum V-601 where the mixing
process occurred with the recycled benzene. From the V-601, the benzene was pumped by
benzene feed pumps P-601A/B to a pressure of 39.3 atm and mixed with compressed feed
ethylene. The mixture of ethylene and benzene was sent to reactor feed heater E-601 and
cooled down to 145.7°C by cooling water or low-pressure steam prior to entering a reactor
system which is ethylbenzene reactor R-601.

Exothermic reaction takes place in the liquid phase. Products, by-products, unreacted
benzene and a tiny amount of unreacted ethylene, are all present in the effluent stream that
leaves the reactor. After leaving reactor, the hot reactor effluent was cooled to 50°C by E-602
and sent into phase separator V-602, where ethylene is separated to overhead as fuel gas.
The liquid phase mixture is then sent to the benzene column, T-601 that recovers 99.95% of
benzene to the distillate and 99.9% of ethylbenzene to the bottoms. The unreacted benzene
is separated as an overhead product and recycled back to the fresh benzene feed. After the
bottom product from the first column is sent to T-602. Product Ethylbenzene is taken as the
top product. The ethylbenzene tower recovers 99.9% of ethylbenzene to the distillate and
99.9% of diethyl benzene to the bottoms. Di ethylbenzene by-product will also be used as fuel.
Ethylbenzene is obtained as a distillate from ethylbenzene tower and is sent to storage.
 Ethylene Production Base Case PFD

V-100 K-100 P-100 E-100 CSTR-100 E-101 E-102 T-101 T-100 V-101
Benzene Ethylene Benzene Reactor Effluent Ethylbenzene Reactor Effluent Ethylbenzene Ethylene Benzene Phase
Feed Drum
Compressor Feed Pump Cooler Reactor Cooler Product Cooler Column Column Separator

Diagram 1: Process Flow Diagram of production of Ethylbenzene

 9.1

Stream Name S1 S2 S3 S4 S5 S6 S7 S8 S9

Phase Liquid vapor liquid vapor liquid liquid liquid liquid liquid

Temperature °C 25.0 25.0 63.1 66.0 263.0 200.1 145.7 145.7 50.0

Pressure atm 1.0 1.0 1.0 39.3 39.3 39.0 39.1 38.9 2.0

Mole Fraction 0.0 1.0 0.0 0.0 1.0 0.0 0.0 0.0 0.1
Vapor

Mole Fraction 1.0 0.0 1.0 1.0 0.0 1.0 1.0 1.0 0.9
Liquid

Flow Rate kg.mol/hr 100.0 100.0 369.9 396.9 100.0 496.9 447.7 447.7 447.7

Benzene 100.0 0.0 396.5 396.5 0.0 396.5 348.7 348.7 348.7

Ethylbenzene 0.0 0.0 0.0 0.0 0.0 0.0 46.6 46.6 46.6

Ethylene 0.0 100.0 0.3 0.3 100.0 100.3 51.1 51.1 51.1

Diethylene 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.3 1.3

S10 S11 S12 S13 S14 S15 S16 S17 S18 S19 S20

mixed vapor vapor vapor vapor liquid vapor liquid liquid liquid liquid

41.3 41.3 41.3 40.1 75.0 75.0 146.7 62.7 142.8 198.3 50.0

2.0 2.0 2.0 1.0 1.0 1.0 1.3 1.0 1.2 1.5 1.0

1.0 0.0 0.0 1.0 1.0 0.0 0.0 1.0 0.0 0.0 0.0

0.0 1.0 1.0 0.0 0.0 1.0 1.0 0.0 1.0 1.0 1.0

49.7 398.0 398.0 49.7 53.0 297.0 47.9 102.7 46.6 1.4 46.6

6.0 342.7 342.7 6.0 45.8 296.7 0.2 51.8 0.2 0.0 0.2

0.1 46.5 46.5 0.1 0.0 0.0 46.4 0.1 46.4 0.0 46.4

43.6 7.5 7.5 43.6 7.2 0.3 0.0 50.8 0.0 0.0 0.0

1.3 0.0 1.3 0.0 0.0 0.0 1.3 0.0 0.0 1.3 0.0

Table 1: Stream Table Data for the process flow diagram.

Development of Mathematical Modals on Production of Ethylbenzene CSTR

𝐶6 𝐻6 + 𝐶2 𝐻4 → 𝐶6 𝐻5 𝐶2 𝐻5 Desired reaction
𝐶6 𝐻5 𝐶2 𝐻5 + 𝐶2 𝐻4 → 𝐶6 𝐻4 (𝐶2 𝐻5 )2 Side reaction
10.1
𝐶6 𝐻6 + 𝐶6 𝐻4 (𝐶2 𝐻5 )2 → 𝐶6 𝐻5 𝐶2 𝐻5 Side reaction
Let,
𝐶2 𝐻4 = 𝐴
𝐶6 𝐻6 = 𝐵
𝐶6 𝐻5 𝐶2 𝐻5 = 𝐶
𝐶6 𝐻4 (𝐶2 𝐻5 )2 = 𝐷

⸫ Reaction Equation;
𝐴+𝐵 →𝐶 𝑟 = 𝑘1 𝐶𝐴 𝐶𝐵
𝐴+𝐶 →𝐷 𝑟 = 𝑘2 𝐶𝐴 𝐶𝐶
𝐵+𝐷 →𝐶 𝑟 = 𝑘3 𝐶𝐵 𝐶𝐷
Process diagram;

𝐹𝐴0 , 𝐶𝐴0 , 𝜌𝐴0 , 𝑇𝐴0 , 𝑃𝐴0 𝐹𝐵0 , 𝐶𝐵0 , 𝜌𝐵0 , 𝑇𝐵0 , 𝑃𝐵0

𝐶𝐴 , 𝐶𝐵 , 𝐶𝐶 , 𝐶𝐷
𝑉, 𝑇, 𝜌, 𝑃

𝐹, 𝑇, 𝜌, 𝑃, 𝐶𝐴 , 𝐶𝐵 , 𝐶𝐶 , 𝐶𝐷

Assumption;
1) The reactor is a well stirred liquid system.
2) The volume inside the tank remains constant over the period of time.
3) The reaction reacts exothermally inside the tank.
4) The system received external energy to heat up the tank for maintaining the temperature.
1) Total Continuity Equation, TCE:

𝑇𝑖𝑚𝑒 𝑟𝑎𝑡𝑒 𝑜𝑓 𝑐ℎ𝑎𝑛𝑔𝑒 𝑀𝑎𝑠𝑠 𝑓𝑙𝑜𝑤 𝑀𝑎𝑠𝑠 𝑓𝑙𝑜𝑤

[ ]=[ ]−[ ]
𝑜𝑓 𝑚𝑎𝑠𝑠 𝑖𝑛𝑠𝑖𝑑𝑒 𝑠𝑦𝑠𝑡𝑒𝑚 𝑖𝑛𝑡𝑜 𝑡ℎ𝑒 𝑠𝑦𝑠𝑡𝑒𝑚 𝑜𝑢𝑡 𝑜𝑓 𝑠𝑦𝑠𝑡𝑒𝑚

𝑑𝑉𝜌
= 𝐹𝐴0 𝜌𝐴0 + 𝐹𝐵0 𝜌𝐵0 − 𝐹𝜌
𝑑𝑡

Since the tank is well mixed, 𝜌𝐴0 = 𝜌𝐵0 = 𝜌 = 𝐶𝑜𝑛𝑠𝑡𝑎𝑛𝑡

𝑑𝑉
𝜌 = 𝜌(𝐹𝐴0 + 𝐹𝐵0 − 𝐹)
𝑑𝑡
𝑑𝑉
= 𝐹𝐴0 + 𝐹𝐵0 − 𝐹
𝑑𝑡

⸫ TCE of the reaction = 𝐹𝐴0 + 𝐹𝐵0 − 𝐹.

2) Component Continuity Equation, CCE:

𝑇𝑖𝑚𝑒 𝑟𝑎𝑡𝑒 𝑜𝑓 𝑐ℎ𝑎𝑛𝑔𝑒 𝑀𝑎𝑠𝑠 𝑓𝑙𝑜𝑤 𝑀𝑎𝑠𝑠 𝑓𝑙𝑜𝑤

[ ]=[ ]−[ ]
𝑜𝑓 𝑚𝑎𝑠𝑠 𝑖𝑛𝑠𝑖𝑑𝑒 𝑠𝑦𝑠𝑡𝑒𝑚 𝑖𝑛𝑡𝑜 𝑡ℎ𝑒 𝑠𝑦𝑠𝑡𝑒𝑚 𝑜𝑢𝑡 𝑜𝑓 𝑠𝑦𝑠𝑡𝑒𝑚

i) Component A;
𝑑𝑉𝐶𝐴
= 𝐹𝐴0 𝐶𝐴0 − 𝐹𝐶𝐴 − 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘2 𝐶𝐴 𝐶𝐶
𝑑𝑡
Applying Product Rules;
𝑑𝐶𝐴 𝑑𝑉
𝑉 𝑑𝑡
+ 𝐶𝐴 𝑑𝑡 = 𝐹𝐴0 𝐶𝐴0 − 𝐹𝐶𝐴 − 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘2 𝐶𝐴 𝐶𝐶
𝑑𝑉
Since the volume is constant, substitute 𝑑𝑡
=0
𝑑𝐶𝐴
𝑉 + 𝐶𝐴 (0) = 𝐹𝐴0 𝐶𝐴0 − 𝐹𝐶𝐴 − 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘2 𝐶𝐴 𝐶𝐶
𝑑𝑡
𝑑𝐶𝐴
𝑉 𝑑𝑡
= 𝐹𝐴0 𝐶𝐴0 − 𝐹𝐶𝐴 − 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘2 𝐶𝐴 𝐶𝐶
𝑑𝐶𝐴 𝐹𝐴0 𝐶𝐴0 −𝐹𝐶𝐴 −𝑉𝑘1 𝐶𝐴 𝐶𝐵 −𝑉𝑘2 𝐶𝐴 𝐶𝐶
𝑑𝑡
= 𝑉

⸫ The CCE for the component A;

 𝑑𝐶𝐴 𝐹𝐴0 𝐶𝐴0 − 𝐹𝐶𝐴 − 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘2 𝐶𝐴 𝐶𝐶
=
𝑑𝑡 𝑉

ii) Component B;
𝑑𝑉𝐶𝐵
= 𝐹𝐵0 𝐶𝐵0 − 𝐹𝐶𝐵 − 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘3 𝐶𝑏 𝐶𝑑
𝑑𝑡
Applying Product Rules;
𝑑𝐶𝐵 𝑑𝑉
𝑉 + 𝐶𝐵 = 𝐹𝐵0 𝐶𝐵0 − 𝐹𝐶𝐵 − 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝑡 𝑑𝑡
𝑑𝑉
Since the volume is constant, substitute 𝑑𝑡
=0
𝑑𝐶𝐵
𝑉 𝑑𝑡
+ 𝐶𝐵 (0) = 𝐹𝐵0 𝐶𝐵0 − 𝐹𝐶𝐵 − 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝐶𝐵
𝑉 𝑑𝑡
= 𝐹𝐵0 𝐶𝐵0 − 𝐹𝐶𝐵 − 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝐶𝐵 𝐹𝐵0 𝐶𝐵0 −𝐹𝐶𝐵 −𝑉𝑘1 𝐶𝐴 𝐶𝐵 −𝑉𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝑡
= 𝑉

⸫ The CCE for the component B;

𝑑𝐶𝐵 𝐹𝐵0 𝐶𝐵0 − 𝐹𝐶𝐵 − 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘3 𝐶𝐵 𝐶𝐷
=
𝑑𝑡 𝑉

iii) Component C;
𝑑𝑉𝐶𝐶
= −𝐹𝐶𝐶 + 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘2 𝐶𝐴 𝐶𝐶 + 𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝑡
Applying Product Rules;
𝑑𝐶𝐶 𝑑𝑉
𝑉 + 𝐶𝐶 = −𝐹𝐶𝐶 + 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘2 𝐶𝐴 𝐶𝐶 + 𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝑡 𝑑𝑡
𝑑𝑉
Since the volume is constant, substitute 𝑑𝑡
=0
𝑑𝐶𝐶
𝑉 𝑑𝑡
+ 𝐶𝐶 (0) = −𝐹𝐶𝐶 + 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘2 𝐶𝐴 𝐶𝐶 + 𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝐶𝐶
𝑉 𝑑𝑡
= −𝐹𝐶𝐶 + 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘2 𝐶𝐴 𝐶𝐶 + 𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝐶𝐶 −𝐹𝐶𝐶 +𝑉𝑘1 𝐶𝐴 𝐶𝐵 −𝑉𝑘2 𝐶𝐴 𝐶𝐶 +𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝑡
= 𝑉

⸫ The CCE for the component C;

𝑑𝐶𝐶 −𝐹𝐶𝐶 + 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘2 𝐶𝐴 𝐶𝐶 + 𝑘3 𝐶𝐵 𝐶𝐷
=
𝑑𝑡 𝑉
iv) Component D;
𝑑𝑉𝐶𝐷
= −𝐹𝐶𝐷 + 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝑡
Applying Product Rules;
𝑑𝐶𝐷 𝑑𝑉
𝑉 𝑑𝑡
+ 𝐶𝐷 𝑑𝑡 = −𝐹𝐶𝐷 + 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝑉
Since the volume is constant, substitute 𝑑𝑡
=0
𝑑𝐶𝐷
𝑉 𝑑𝑡
+ 𝐶𝐷 (0) = −𝐹𝐶𝐷 + 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝐶𝐷
𝑉 𝑑𝑡
= −𝐹𝐶𝐷 + 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝐶𝐷 −𝐹𝐶𝐷 +𝑉𝑘1 𝐶𝐴 𝐶𝐵 −𝑉𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝑡
= 𝑉

⸫ The CCE for the component D;

𝑑𝐶𝐷 −𝐹𝐶𝐷 + 𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝑉𝑘3 𝐶𝐵 𝐶𝐷
=
𝑑𝑡 𝑉
3) Energy Balance

𝐹𝑙𝑜𝑤 𝑜𝑓 𝑖𝑛𝑡𝑒𝑟𝑛𝑎𝑙, 𝐹𝑙𝑜𝑤 𝑜𝑓 𝑖𝑛𝑡𝑒𝑟𝑛𝑎𝑙, 𝐻𝑒𝑎𝑡 𝑎𝑑𝑑𝑒𝑑 𝑡𝑜

𝑇𝑖𝑚𝑒 𝑟𝑎𝑡𝑒 𝑜𝑓 𝑐ℎ𝑎𝑛𝑔𝑒
𝑠𝑦𝑠𝑡𝑒𝑚 𝑏𝑦 𝑊𝑜𝑟𝑘 𝑑𝑜𝑛𝑒 𝑏𝑦
𝑜𝑓 𝑖𝑛𝑡𝑒𝑟𝑛𝑎𝑙, 𝑘𝑖𝑛𝑒𝑡𝑖𝑐 𝑘𝑖𝑛𝑒𝑡𝑖𝑐, 𝑎𝑛𝑑 𝑘𝑖𝑛𝑒𝑡𝑖𝑐, 𝑎𝑛𝑑
[ ]=[ ]−[ ] + 𝑐𝑜𝑛𝑑𝑢𝑐𝑡𝑖𝑜𝑛, − [ 𝑠𝑦𝑠𝑡𝑒𝑚 𝑜𝑛 ]
𝑎𝑛𝑑 𝑝𝑜𝑒𝑛𝑡𝑖𝑎𝑙 𝑒𝑛𝑒𝑟𝑔𝑦 𝑝𝑜𝑡𝑒𝑛𝑡𝑖𝑎𝑙 𝑒𝑛𝑒𝑟𝑔𝑦 𝑝𝑜𝑡𝑒𝑛𝑡𝑖𝑎𝑙 𝑒𝑛𝑒𝑟𝑔𝑦
𝑟𝑎𝑑𝑖𝑎𝑡𝑖𝑜𝑛, 𝑎𝑛𝑑 𝑠𝑢𝑟𝑟𝑜𝑢𝑛𝑑𝑖𝑛𝑔𝑠
𝑖𝑛𝑠𝑖𝑑𝑒 𝑡ℎ𝑒 𝑡𝑎𝑛𝑘 𝑖𝑛𝑡𝑜 𝑠𝑦𝑠𝑡𝑒𝑚 𝑜𝑢𝑡 𝑜𝑓 𝑠𝑦𝑠𝑡𝑒𝑚 [ 𝑟𝑒𝑎𝑐𝑡𝑖𝑜𝑛 ]

Assumption on Energy Balance;

1) No Kinetic and Potential Energy acting on the system as the reactor stay
stationary.
2) No work shaft acting inside the reactor.
3) Heat is supplied to the reactor to ensure optimum temperature on the reaction.
4) The density of the reactant and the Specific Heat, Cp of each component is to be
constant

General equation;
𝑑𝐸
= 𝐸𝑖𝑛 − 𝐸𝑜𝑢𝑡 + 𝑄 − 𝑊
𝑑𝑡
Where;
𝐸 = 𝑈 + 𝐾𝐸 + 𝑃𝐸
𝑄 = [±𝑄 ± 𝜆𝑉𝑘𝐶𝑖 ]
𝑊 = 𝑊𝑠𝑓 + 𝑊𝑓𝑙𝑜𝑤

Substitute into equation;

𝑑𝑉𝜌(𝑈 + 𝐾𝐸 + 𝑃𝐸)
𝑑𝑡
= 𝐹𝐴0 𝜌𝐴0 (𝑈𝐴0 + 𝐾𝐸𝐴0 + 𝑃𝐸𝐴0 ) + 𝐹𝐵0 𝜌𝐵0 (𝑈𝐵0 + 𝐾𝐸𝐵0 + 𝑃𝐸𝐵0 )
− 𝐹𝜌(𝑈 + 𝐾𝐸 + 𝑃𝐸) + [𝑄 − 𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶 − 𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷 ] − [𝑊𝑠𝑓
+ 𝑊𝑓𝑙𝑜𝑤 ]

By considering the assumption of the system;

𝑑𝑉𝜌𝑈
𝑑𝑡
= 𝐹𝐴0 𝜌𝐴0 𝑈𝐴0 + 𝐹𝐵0 𝜌𝐵0 𝑈𝐵0 − 𝐹𝜌𝑈 + [𝑄 − 𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶 − 𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷 ] − [𝑊𝑓𝑙𝑜𝑤 ]

Since 𝑊𝑓𝑙𝑜𝑤 = 𝐹𝑃 − (𝐹𝐸0 𝑃𝐸0 + 𝐹𝐵0 𝑃𝐵0 );

𝑑𝑉𝜌𝑈
𝑑𝑡
= 𝐹𝐴0 𝜌𝐴0 𝑈𝐴0 + 𝐹𝐵0 𝜌𝐵0 𝑈𝐵0 − 𝐹𝜌𝑈 + [𝑄 − 𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶 − 𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷 ] − [𝐹𝑃 −
(𝐹𝐴0 𝑃𝐴0 + 𝐹𝐵0 𝑃𝐵0 )]
𝑑𝑉𝜌𝑈
𝑑𝑡
= 𝐹𝐴0 𝜌𝐴0 𝑈𝐴0 + 𝐹𝐵0 𝜌𝐵0 𝑈𝐵0 − 𝐹𝜌𝑈 + 𝑄 − 𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶 − 𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷 − 𝐹𝑃 +
𝐹𝐴0 𝑃𝐴0 + 𝐹𝐵0 𝑃𝐵0
𝑑𝑉𝜌𝑈
𝑑𝑡
= 𝐹𝐴0 𝜌𝐴0 𝑈𝐴0 + 𝐹𝐴0 𝑃𝐴0 + 𝐹𝐵0 𝜌𝐵0 𝑈𝐵0 + 𝐹𝐵0 𝑃𝐵0 − 𝐹𝜌𝑈 − 𝐹𝑃 + 𝑄 − 𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷 −
𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶
𝑑𝑉𝜌𝑈 𝜌𝐴0 𝜌𝐵0 𝜌
= 𝐹𝐴0 𝜌𝐴0 𝑈𝐴0 + 𝐹𝐴0 𝑃𝐴0 + 𝐹𝐵0 𝜌𝐵0 𝑈𝐵0 + 𝐹𝐵0 𝑃𝐵0 − 𝐹𝜌𝑈 − 𝐹𝑃 + 𝑄 − 𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 −
𝑑𝑡 𝜌𝐴0 𝜌𝐵0 𝜌
𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶 − 𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷

1
Since 𝜌 = Ṽ;

𝑑𝑉𝜌𝑈
𝑑𝑡
= 𝐹𝐴0 𝜌𝐴0 𝑈𝐴0 + 𝐹𝐴0 𝑃𝐴0 𝜌𝐴0 Ṽ𝐴0 + 𝐹𝐵0 𝜌𝐵0 𝑈𝐵0 + 𝐹𝐵0 𝑃𝐵0 𝜌𝐵0 Ṽ𝐵0 − 𝐹𝜌𝑈 − 𝐹𝑃Ṽ + 𝑄 −
𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶 − 𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷

Derive the equation in term of Enthalpy, h where;

ℎ = 𝑈 + 𝑃Ṽ
ℎ = 𝐶𝑝𝑇
𝑑𝑉𝜌𝑈
= 𝐹𝐴0 𝜌𝐴0 (𝑈𝐴0 + 𝑃𝐴0 Ṽ𝐴0 ) + 𝐹𝐵0 𝜌𝐵0 (𝑈𝐵0 + 𝑃𝐵0 Ṽ𝐵0 ) − 𝐹𝜌(𝑈 + 𝑃Ṽ) + 𝑄 − 𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 −
𝑑𝑡
𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶 − 𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷

Since the Internal Energy, U inside the tank is more than the Pressure, P and Specific
Volume, Ṽ;

𝑑𝑉𝜌ℎ
𝑑𝑡
= 𝐹𝐴0 𝜌𝐴0 ℎ𝐴0 + 𝐹𝐵0 𝜌𝐵0 ℎ𝐵0 − 𝐹𝜌ℎ + 𝑄 − 𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶 − 𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷

Substitute the Enthalpy, ℎ = 𝐶𝑝𝑇

𝑑𝑉𝜌𝐶𝑝𝑇
= 𝐹𝐴0 𝜌𝐴0 𝐶𝑝𝐴0 𝑇𝐴0 + 𝐹𝐵0 𝜌𝐵0 𝐶𝑝𝐵0 𝑇𝐵0 − 𝐹𝜌𝐶𝑝𝑇 + 𝑄 − 𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶
𝑑𝑡
− 𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷

Assuming the density, ρ and the Specific Heat, Cp is constant;

𝑑𝑉𝜌𝐶𝑝𝑇
𝑑𝑡
= 𝐹𝐴0 𝜌𝐶𝑝𝑇𝐴0 + 𝐹𝐵0 𝜌𝐶𝑝𝑇𝐵0 − 𝐹𝜌𝐶𝑝𝑇 + 𝑄 − 𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶 − 𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝑉𝑇
𝜌𝐶𝑝 𝑑𝑡
= 𝜌𝐶𝑝[𝐹𝐴0 𝑇𝐴0 + 𝐹𝐵0 𝑇𝐵0 − 𝐹𝑇] + 𝑄 − 𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶 − 𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷
𝑑𝑉𝑇 𝑄−𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 −𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶 −𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷
= 𝐹𝐴0 𝑇𝐴0 + 𝐹𝐵0 𝑇𝐵0 − 𝐹𝑇 +
𝑑𝑡 𝜌𝐶𝑝
Since the system working volume being assumed to be constant, the volume, 𝑉 =
𝑑𝑉
𝑐𝑜𝑛𝑠𝑡𝑎𝑛𝑡, 𝑑𝑡 = 0 , and flowrate of the inlet stream, F0 = F;

𝑑𝑇 𝑄−𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 −𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶 −𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷

𝑉 𝑑𝑡 = 𝐹𝑇𝐴0 + 𝐹𝑇𝐵0 − 𝐹𝑇 + 𝜌𝐶𝑝

𝑑𝑇 𝐹(𝑇𝐴0 +𝑇𝐵0 −𝑇) 𝑄−𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 −𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶 −𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷

𝑑𝑡
= 𝑉
+ 𝑉𝜌𝐶𝑝

⸫ The Energy Balance for the system;

𝑑𝑇 𝐹(𝑇𝐴0 + 𝑇𝐵0 − 𝑇) 𝑄 − 𝜆𝑉𝑘1 𝐶𝐴 𝐶𝐵 − 𝜆𝑉𝑘2 𝐶𝐴 𝐶𝐶 − 𝜆𝑉𝑘3 𝐶𝐵 𝐶𝐷
= +
𝑑𝑡 𝑉 𝑉𝜌𝐶𝑝

16.1
HYSIS SIMULATION ON REACTOR

Figure 1: Based on the figure, there are 4 components required in the production of
ethylbenzene through alkylation process which are ethylene, benzene, ethylbenzene and
diethyl benzene. Nonrandom two liquid (NRTL)is selected as the fluid package as it is
suitable for hydrocarbon and nonideal solutions

Figure 2: Reaction 1 (main reaction) for the production of ethylbenzene.

Figure 3: Reaction 2 (side reaction) for the production of ethylbenzene.

Figure 4: Reaction 3 (side reaction) for the production of ethylbenzene.

Based on the figure 2, reaction 1 is the main reaction with ethylene and benzene is the
reactant to yield a desired product which is ethyl benzene. Meanwhile, reaction 2 and
reaction 3 are the side reactions for the production of ethylbenzene referring to figure 3 and
figure 4 respectively. The type of the reactions chosen is kinetic in order to use the
continuous stirred tank reactor (CSTR) for the reaction part. In addition, all the reactions
involved in the production are non-reversible reaction, only the kinetic parts for the forward
reaction need to be filled. All the reaction selected are converge in the Hysis simulation.
Figure 5: Simulated Reactor in the process flow diagram for the production of ethylbenzene.

Figure 6: Worksheet of operating condition for the streams attached to the reactor.
Figure 7: Worksheet of composition for the streams attached to the reactor

Figure 8: Reactor Design

Referring to figure 6, the inlet stream (stream1) of the reactor is set to converge. The
composition of ethylene and benzene were inserted as depicted in figure 7. Then, the vapour
phase as set to zero since there is only liquid phase at the reactor. 39.1 atm is set as the
pressure of the inlet stream of the reactor. Automatically the temperature section is generated
by hysys as in figure 6 and the stream is converged.

For reactor selection, CSTR is selected since it is favourable on conducting reaction in

liquid phase. CSTR are the most typically utilised in industrial processing, particularly in
homogeneous liquid phase flow reactions requiring continual agitation (Continuous Stirred
Tank Reactors (CSTRs), n.d.). After matched the inlet stream (stream 1) and outlet stream
(stream 2 & stream 3) to the CSTR, reaction set 1 which comprise of reaction 1, reaction 2
and reaction 3 was set as the reaction part. Then, the diameter and the height of the CSTR
was assumed to be 1 meter and 2.5 meters respectively. Therefore, the volume of the reactor
is 1.963 m3

According to figure 6, there are only two operating streams at the reactor which are stream 1
and stream 3. Since the molar flowrate is zero at stream 2, the stream is neglected in our
process. Apart from that, there is no temperature change and pressure change between
stream 1 and stream 3. It is acceptable as the pattern is similar to the pattern in process flow
diagram.1

Figure 9: Actual conversion for main reaction and side reactions.

Based on figure 9, the main reaction in ethylbenzene production recorded the highest
conversion of 100 % on ethylene. This high percentage value indicates that all ethylene has
been consumed with the benzene in the first reaction to produce ethylbenzene. However, the
mole fraction of benzene is greater compared to ethylbenzene at stream 3 according to figure
7. Therefore, recycling of benzene will happen into the fresh feed benzene.

21.1
STRATEGY FOR FUTURE WORK

After working volume from hysys has been determined, development of concentration profile
need to be done from the TCE, CCE derived in part 1. All the parameters and information for
the concentration profile development were identified neither from the equation or research or
both methods.
22.1
 REFERENCES

Continuous Stirred Tank Reactors (CSTRs). (n.d.). What Is a Continuous Stirred Tank Reactor?

Retrieved May 5, 2023, from

https://www.mt.com/be/nl/home/applications/L1_AutoChem_Applications/L2_ReactionAnalys

is/continuous-stirred-tank-reactors-cstr.html

Elena, K., Alexander, B., Elena, I., Irena, D., & Egor, Y. (2016). Modelling of Benzene with Ethylene

Alkylation. Procedia Chemistry, (49). 10.1051/matecconf/20164901001

Khlebnikova, E., Bekker, A., Ivashkina, E., Dolganova, I., & Yurev, E. (2015, December 31).

Thermodynamic Analysis of Benzene Alkylation with Ethylene. Procedia Chemistry, 15(42),

48. 10.1016/j.proche.2015.10.007

Utkarsh, M., Kalyanee, A., & Prathyusha, N. (2014). Simulation and Optimization of Ethyl Benzene

Production Using Aspen Plus Platform.

https://www.researchgate.net/publication/267348791_Simulation_and_Optimization_of_Ethyl

_Benzene_Production_Using_Aspen_Plus_Platform/stats

Borek, Brandon, "Ethylbenzene Production Case Study and Optimization" (2021). Honors Theses.

1808. https://egrove.olemiss.edu/hon_thesis/1808

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 Index of comments

5.1 -justify the capacity of production rate by market analysis.

7.1 -do process selection; include 2-3 different processes and do comparison

9.1 is this table u extracted from reference/journal?if yes, exclude it from the report

10.1 double check the 3rd reaction; it is not balance

16.1 what about TCE/CCE/EB for cooling jacket? please develop the equations

21.1 The report for Hysys simulation on reactor must describe in detail in paragraph (text)
- justify the fluid package selection in detail
-describe the process conditions (calculation on inlet flowrate, final rxn conversion achieved, setting on
operation condition of reactor;T,P)
-provide the worksheet of hysys simulation

22.1 Maybe can include on target capacity of product, the conversion and range of expected reactor volume/sizing

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