Reactor Unit

Design Report
Table of Contents
Introduction .................................................................................................................................................. 2
Fundamentals of reaction engineering ......................................................................................................... 3
Chemical Reaction Rate ............................................................................................................................ 3
Selectivity and Yield .................................................................................................................................. 4
Types of Reactors and Kinetic Analysis ......................................................................................................... 4
1. Batch Reactor (BR) ........................................................................................................................ 4
Batch Reactor Design Equations ........................................................................................................... 5
2. Plug-Flow Reactor (PFR) ................................................................................................................ 6
Design of PLUG FLOW REACTOR ........................................................................................................... 7
3. Continuous, Stirred Tank Reactor ................................................................................................. 8
Other Types of Reactors ......................................................................................................................... 10
Ethylene Glycol Reactor Design .................................................................................................................. 11
Mass balance for the reactor .................................................................................................................. 11
ENERGY BALANCE FOR THE REACTOR .................................................................................................... 13
Reactor Design Calculations........................................................................................................................ 14
Design of the Reactor by Using Aspen Hysys .............................................................................................. 17
Procedure of the simulation ................................................................................................................... 17
Material Streams Results ........................................................................................................................ 23
Compositions of Streams ........................................................................................................................ 24
Finding the required Reactor Volume..................................................................................................... 24
Case Study ............................................................................................................................................... 27
Effect of the Reactor Volume on the conversion................................................................................ 27
Calculating Residence time ................................................................................................................. 28
Conclusion ................................................................................................................................................... 28
References .................................................................................................................................................. 29

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Introduction
Reactor design is primarily concerned with the type and size of reactor and its
method of operation for the required process.

For starting the design, process the thermodynamics involving the equilibrium of
reaction must be considered before investigating the chemical kinetics in relation
to the reaction mechanisms. Figure 1 illustrates the procedure for reactor design
steps.

Flowchart for reactor design

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Rector design process determine different parameters such type of reactor (CSTR
or Plug flow),System Residence time, Reactor Volume, Reactor Length and
diameter , and operating temperature and pressure.

There are different reaction types such reversible and irreversible series and
parallel. The reaction process has two types of operation mode (Batch and
Continuous).

With the exception of the Plug Flow Reactor (PFR), all of the reactor operations
share the same basic property view. The primary differences are the functions of
the reaction type (conversion, kinetic, equilibrium, heterogeneous catalytic or
simple rate).

Fundamentals of reaction engineering

Chemical Reaction Rate

For the application of material balance to chemical engineering problems, an

expression must be available for the chemical production rate.

The production rate of component A, RA, is defined as the number of moles of A

produced per unit time and volume. When A is consumed RA will be negative
value, when A is produced RA will have positive value.

The production rate in mass units calculated by multiplying R A by the molar mass
(MA).

The conversion rate is defined in moles of key component consumed or produced

per unit time and volume.

If we have the following reaction and component, A is selected as the key

component

Then RA calculated as follow

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The coefficients νA, νB, νP, and νQ called the stoichiometric coefficients

Selectivity and Yield

If we have reactants, (A&B) reacts to form desired products with undesired
products. We use two concepts used the selectivity and the yield.

The selectivity is defined as the ratio between the amount of desired product P
obtained and the amount of key reactant A converted.

The Yield is defined as the ratio between the amount of desired product P obtained
and the amount that could be obtained of key reactant A were converted.

Space-time

The time necessary to process one reactor volume of fluid based on entrance conditions

(Holding time or mean residence time)

Types of Reactors and Kinetic Analysis

1. Batch Reactor (BR)

Batch reactor is a vessel in which a reaction is carried out, during the reaction there
is no material being supplied to or withdrawn.

From the above we get that all the components have the same residences time so
the reaction rate can be defined as

defining the relative degree of conversion as the following

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The reaction rate equation can be rewritten as

for a 1st order reaction where

We obtain the following expression

Batch Reactor Design Equations

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 2. Plug-Flow Reactor (PFR)

At the plug-flow reactor the reaction mixture flows like a plug through a tube; the
linear velocity (u) is constant at all points in cross section perpendicular to the
direction of flow and calculated as

S: cross-sectional area (m2)

ϕv volumetric flow rate of the reaction mixture (m3/s)

The composition of the reaction mixture depends on the distance z from the inlet
point, which needs a mass balance along the length of the reactor.

FIGURE 1: Plug flow Reactor

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 Phases Uses Advantages Disadvantages

Gas phases  Fast Reactions  Good heat  Difficult temperature

 Large Scale transfer control
 Continuous  Low operating cost  Hot spot occur for
Production  High Conversion exothermic reaction
 Homogeneous per Unit Volume  Undesired thermal
Reactions gradients may exist
 Heterogeneous  Maintenance and
Reactions shutdown costs is high
 High
Temperature

Table-1 PFR Overview

Design of PLUG FLOW REACTOR

Plug flow is a simplified and idealized case of the motion of a fluid, which all the
fluid elements move with a uniform velocity along parallel streamlines. This
perfectly ordered flow is the only transport mechanism accounted for in the plug
flow reactor model. For a tubular (plug flow) reactor, the conditions at any point in
the reactor are independent of time and the composition of the reaction mixture
depends on the distance (L) from the inlet point

The steady-state continuity equation is a very simple ordinary differential equation

due to the uniformity of conditions in a cross section. The mass balance over a
differential volume element for a reactant (A) is as follows

Figure-3 Plug flow reactor

FA – (FA+dFA) =rA dV

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 By definition of the conversion

FA= FA0 (1-XA)

The continuity equation for (A) becomes

And as integral equation

If Reactor volume V and XA known, we can calculate the rate of reaction rA, at conversion X

3. Continuous, Stirred Tank Reactor

CSTR is a tank reactor whose contents are assumed to be “ideally mixed”.

Phases Uses Advantages Disadvantages

 Liquid  Agitation is  Good temperature  By-passing and

phase needed control channeling in case
 Gas  Series  Continuous Operation of poor agitation
phase configuration  Simple Construction  Low Conversion
 Liquid s for  Cleaning is easy per unit Volume
Solid different  Applied to 2 phase which require
concentratio operation larger reactors to
n streams  Low Operating Cost get high
conversion rates
(increasing the
capital costs)

Table-2 CSTR Overview

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 Figure 2 CSTR in Series

Design of CSTR Reactor

The stirred-tank reactor in the form of either a single tank, or

more often a series of tanks is particularly suitable for liquid-
phase reactions. General design equation is-

Figure-2 CSTR Reactor

Where

αAr-1 =the fractional conversion of A in the mixture leaving tank r – 1 and entering
tank r

αAr = the fractional conversion of A in the mixture leaving tank r

By assuming the contents of the tank are well mixed, αAr is also the
fractional conversion of the reactant (A) in tank (r)

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 By doing material balance on reactant (A) over tank (r) we get

Where CAr- 1 is the concentration of A in the liquid entering tank r, CAr is the
concentration of A in the liquid leaving tank by rearrange we get the following
equation

Other Types of Reactors

Packed bed Reactors (PBR)

It is a tubular reactor which having a solid packing material.

Phases Uses Advantages Disadvantages

 Gas-Soli Most reaction gives  Catalyst is usually

phase the highest conversion troublesome to
per weight of catalyst replace
 Gas-Liquid - Heterogeneous of any catalytic  Channeling of the gas or
Solid reaction reactor. liquid flow occurs,
 Liquid-Solid resulting in ineffective
phase use of
part of the reactor bed

Table-3 PBR Overview

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 Figure 3 Packed Bed Reactors Configurations

Ethylene Glycol Reactor Design

Ethylene Oxide is reacted with water in a continuous stirred reactor (CSTR) with the following reaction

Mass balance for the reactor

Molecular weight of reactant and products

C2H4O=44 kg/kgmole

C2H6O2=62 kg/kgmole
H2O= 18.0 kg/kgmole

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For designing taking basis = 100000 kg /day from ethylene glycol ,90%
yield in the reactor , and the final distillation separation as 99% for the
ethylene glycol.

We can perform the following calculations

For Ethylene Oxide

Product= 100000 kg/day ethylene glycol =100000/62=1612.9 kgmole/ day so the

ethylene glycol which produced from the reactor = 1612.9/0.99=1629.2 kgmole/
day

To calculate the ethylene oxide required feed

1629.2/0.9= 1810 kgmole /day ethylene oxide contribute to the reaction.

Thus the required ethylene oxide feed molar flow rate is 1810/0.9 = 2011.3
kgmole /day and by mass flow rate = 44* 2011.3=88497.2 kg/day.

For Water
Assuming the molar ratio of ethylene oxide to water is as 1:6
(from literate)
The water feed for reactor = 6*2011.3= 12068.08 kgmole /day
So the mass flow rate of water =
18kg/kgmole*12068.08=217225.58 kg/day

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ENERGY BALANCE FOR THE REACTOR

Heat of formation of reactants and products

1. Ethylene Oxide = -52.67 KJ / mole
2. Water = -241.8 KJ / mole
3. Ethylene glycol = - 389.59 KJ / mole
Heat of reaction can be calculated by the equation

Heat of reaction = ∑ product heat of formation – ∑ reactants heat of

formation

= (1*-389.59)-[(1*-52.67) + (1*-241.8)]

=-95.12 KJ / mole
From the above calculations, we get that the reaction is exothermic thus; need to
cooling system to absorb the heat generated.

Total heat produced (Q) = (95.12 KJ/mole*1000) * 1629.2 kgmole/ day= 154.969 *
106 KJ/day

Calculate the quantity (m) of cooling water needed to the cooler

Q= m Cp Δ T

If the cooling water available at 25° C and by approach 10° C taking Water Cp =
4.180 kJ/ kg.K

154.969*106 = m*4.18*(35-25)

m= 37.0 *106 kg water/day

Therefore, we need this amount of water must feed to the cooler.

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 Reactor Design Calculations
Ethylene glycol formation reaction of ethylene oxide and water is as the
following reaction

Reaction rate equation

-rEO =K CEO CW
-rEO = reaction rate
K= reaction constant
CEO =ethylene oxide concentration in feed
CW =water concentration in feed

Component Mass Mass Molar Flow Mole

Flow Fraction Fraction
(Kg/hr)
Ethylene 28291.342 0.2858 642.1230 0.1406
Oxide
Water 70698.658 0.7142 3924.3470 0.8594
Total 98990 1.00 4566.47 1.00

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As the concentrations of component (i) calculated from the relation

Ci=Mi/ Vmix
In addition, the volume calculated from
Vmix=Mmix /ρmix

ρ mix = [(EO fraction*EO density)+(Water fraction* density of

water)]

= 970.5 kmol/m3

Vmix= 4566.47/970.5= 4.70 m3

then

CEO = 642.1230/ 4.70=136.621 kmol/m3

CW= 3924.3470/4.70=834.967 kmol/m3
Since the concentration of water is large, we can express the reaction
rate as following

-rEO =K CEO
K=A* exp (-E/RT)

From literature this reaction rate can be expressed as function of T as

following

K=7.123*108*exp (-21193/RT)

If we take T=378 K (from literature)

Then by calculation using R=8.314

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K=0.02038

So -rEO= 2.785

-1/-rEO =0.3590

For CSTR

X=0.9

FEO =178 mol/s from (the above table)

By substituting, we can calculate the volume of reactor to be

V= 57.5 m3

Taking (L /D) =1.5

L=5.48 m

D=3.65 m

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Design of the Reactor by Using Aspen Hysys

For more detail design and study of the effect of different parameters on operation
conditions Aspen Hysys V 7.2 used.

The following figure represents the PFD created in aspen Hysys

Figure 4 HYSYS PFD

Procedure of the simulation

1. Defining the components which are

a) Ethylene Oxide
b) Water
c) Ethylene Glycol
2. Selecting the equation of state (EOS) at this process Peng-Robinson
is suitable to calculate the thermodynamics of the simulation.
3. Defining the streams and unit Operations involved in the process
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At our process, we have two material streams as feed (EO Stream and
Water Stream)
The following screenshots is taken from Aspen Hysys

Figure 5 Ethylene
Oxide Stream
Conditions

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 Figure 6 Water Feed Stream Conditions

4. Defining the reaction Set and attach it to PFD

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 FIGURE 7 : Reaction Set Input in Hysys

After defining the Feed streams, adding the unit of the process as
following
1-Mixer Unit

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Figure 8: Mixer Unit

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2-Reactor Unit

At the parameter pages of the CSTR unit we enter process

variables such as reactor pressure drop, Liquid volume and
initial value of the reactor volume (this value will be changed
later by and adjust operation to obtain a value of conversion
equal 90%).
The initial value of reactor volume = one m3 and liquid volume
of 50%.

Figure-9: Reactor Unit Screen

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 Hysys convergence scheme depend on the number of required inputs
that must defined to solve the simultaneous equations.
After all parameters and the reaction of the CSTR and the design specs if
needed is entered Aspen Hysys solve the

Material Streams Results

Name EO Feed H2O FEED Vapor EG Product Reactants

Vapour
1 0 1.0 0.0 0.2
Fraction
Temperature
350 350 374.4 374.4 339.6
[K]
Pressure [bar] 1 1 1.0 1.0 1.0
Molar Flow
713.47 3853 1559.6 2422.4 4566.5
[kgmole/h]
Mass Flow
29573.411 69412.182 30207.1 68778.5 98985.6
[kg/h]
Liquid Volume
33.358 69.552 30.5 65.3 102.9
Flow [m3/h]
Heat Flow
-49143808 -1082555019 -363440372.0 -768599146.4 -1131698827.4
[kJ/h]

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Compositions of Streams

EO H2O EG
Name Vapor Reactants
Feed FEED Product
Comp Mole Frac.
0.9 0 0.0403 0.0007 0.1406
(C2Oxide)
Comp Mole Frac.
0 0 0.0093 0.2310 0.0000
(EGlycol)
Comp Mole Frac.
0.1 1 0.9504 0.7683 0.8594
(H2O)

Finding the required Reactor Volume

Adding Adjust Operation will help to manipulate the rector volume to

meet the desired conversion value, which is 90%.

Adjust operation has been converged and finding the best solution after
96 iterations as shown in figure 10.
The Volume was equal 0.8688 m3 with height of 1.355 m and diameter
of 0.9035 m as shown in figure 11.

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Figure 10 Adjust Operation Iteration History

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Figure 11 Reactor Sizing Page

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Case Study

Aspen Hysys has a valuable built in function, which help in studying the
different effects of operating parameters.
Effect of the Reactor Volume on the conversion
In the following figure, the plot generated from Hysys on the
various values of reactor volume (from 0.5 m3 to 3 m3) and the
corresponding value of conversion percentage. As it shown that
by increasing the reactor volume we get a higher value of
conversion. However, by increasing volume the capital cost
increased also. Therefore, an economic evaluation must carry
out.

Figure 12 Effect of reactor volume on percent Conversion

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Calculating Residence time
As we calculate the volume of the reactor, we can calculate the residence
time of materials inside the reactor by the following equation

Residence time in minutes = [Reactor Volume (m3) /

Flow rate (m3/h)]*60

Reactor
0.8687903
Volume(m3)
Flow Rate (m3/h) 68.466459
Residence
0.761357
Time(minutes)

Conclusion
During the previous pages reactor unit for ethylene glycol production
have been discussed.
For the reactor design process several data should be available to start
the design of unit operation parameters.
One of the main information is the reaction kinetics and
stoichiometry.After obtained the required information we can continue
to investigate the effect of operating temperatured on the conversion
percent and the required reactor volume.
The hand calculations differ from results found by design program as the
later is more rigorous and have high accuracy.
The objective of design process is to determine the optimum dimensions
of the reactor.
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References

1. Aspen Tech, Aspen Hysys Tutorial

2. GF Froment, KB Bischoff. Chemical Reactor Analyses and Design. 2nd
ed. New York: Wiley, 1990

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