Cheng 323 Chap 2 Sem II 2011-12

Dr.
Shaker Haji, University of Bahrain 2/26/2012
CHEMICAL REACTOR DESIGN

CHENG 323 Dr Shaker Haji
2 Conversion & Reactor Sizing
CHENG 323: Chemical Reactor Design 1

Dr. Shaker Haji, University of Bahrain 2/26/2012
In this Chapter
In the first chapter, the general mole balance
equation was derived and then applied to the four
most common types of industrial reactors.
In this Chapter:
Definition of Conversion, X
Develop the Design Equations in Terms of X
Size CSTRs and PFRs given rA vs. X
Compare Conversions for Reactors in Series
2.1 Definition of Conversion
In defining conversion, we choose one of the reactants,

preferably the limiting reactant, as the basis of
calculations.
a A b B cC dD
Choose the limiting reactant, A, as basis of calculation:
b c d
A B C D
a a a
Now, every quantity is on a "per mole of A" basis.

2.1 Definition of Conversion
b c d
A B
C D
a a a
The conversion is defined as:

moles A reacted
X A , X X A
moles A fed
For irreversible rxns, the max. conversion is 1.

For reversible rxns, the max. conversion is the equilibrium
conversion, Xe.
2.2 Batch Reactor Design Equations
In most batch reactors, the longer a reactant stays in the

reactor, the more the reactant is converted to products until:
1. either equilibrium is reached
2. or the limiting reactant is exhausted.
moles A reacted N A0 N A
XA
moles A fed N A0
N A N A0 1 X
Starting from the general mole balance equation, derive the
batch reactor design equation in terms of X.

2.2 Batch Reactor Design Equations
dN A Differential Form of Batch Mole Balance Eq.

rAV
dt Used for interpretation of rxn rate data
dX Differential Form of Batch Design Eq.

N A0 rAV
dt Used for finding V
X
dX Integral Form of Batch Design Equation
t N A0
0
rAV Used for finding t
The longer the reactants are left in the reactor, the greater will be
the conversion.
2.3 Design Equations for Flow Reactors
For a batch reactor, X increases with time spent in the reactor.

For continuous-flow systems, this time usually increases with
increasing reactor volume.
The bigger/longer the reactor, the more time it will take the
reactants to flow completely through the reactor and thus, the
more time to react.
Therefore, X = f (V)
For continuous-flow systems, X can be defined as
moles A reacted FA0 FA FA FA0 1 X
XA
moles A fed FA0

2.3 Design Equations for Flow Reactors
Recall that: FA0 C A0 0
For liquid systems, CA0 is given is terms of molarity

For gas systems (at high T & low P) CA0 can be
calculated from:
PA0 y P
C A0 A0 0
RT 0 RT 0
2.3.1 Design Equation for CSTR

CSTR design equation in terms of X.
FA0 X
V
rA exit
Because the CSTR is perfectly mixed, the exit

composition is identical to that inside the reactor.
Therefore, the rate of rxn is evaluated at the exit
conditions.

2.3.2 Plug Flow Reactor (PFR)
We model the tubular reactor as having the fluid flowing

in plug flow, i.e. no radial gradients in Cj, T, or rj.
As the reactants enter and flow axially down the reactor,
they are consumed and the X increases along the length of
the reactor.
PFR design equation in terms of X.
2.3.2 Plug Flow Reactor (PFR)
dFA Differential Form of PFR Mole Balance Eq.

rA
dV
dX Differential Form of PFR Design Eq.

FA0 rA
dV
X
dX Integral Form of PFR Design Equation
V FA0
0
rA
To integrate the above Eq., we need to know the rA = f (X) [Chap 3]

2.3.3 Packed-Bed Reactor (PBR)
Packed-bed reactors are tubular reactors filled with

catalyst particles.
The PBR design equation will be:
dX Differential Form of PBR Design Eq.
FA0 rA'
dW
The differential form must be used when analyzing

reactors that have P along the length of the reactor [Chap 4].
If P = 0, the integral form can be used:
X
dX
W FA0 Integral Form of PBR Design Equation
0
rA'
2.4 Applications of the Design Equations

for Continuous-Flow Reactors
Now, we are going to show how to size CSTRs & PFRs from
knowledge of rA at different XA (rA vs. X).
For illustration, consider the isothermal gas-phase isomerization:
AB
We are going to the Lab to determine the rA = f(XA).
We run the experiment in a batch reactor in an

isothermal (T = 500K), isobaric (830 kPa), & isochoric
conditions with yA0=1.
t CA XA rA

Recall the DE of CSTR & PFR:

X
FA0 X dX
V V FA0
rA exit 0
rA
To find V, which is more useful

rA or (1/ rA)?
Levenspeil Plot
X
FA0 X dX
V V FA0
rA exit 0
rA
This Fig. can be used to size flow

reactors for different FA0.
Before sizing flow reactors lets
consider some insights:
For isothermal rxn, when the rate of rxn is greatest?
For irresversible rxns of greater than zero order, what is the V
required to achieve complete conversion?
For reversible rxns, what is max X ? What is rA & necessary

V@ Xeq?

F
V A0 X
rA
X
FA0
V r
0 A
dX

In the following examples , we

will use FA0 = 0.4 mol/s.
Example 2-2 Sizing a CSTR
The previously discussed isothermal gas-phase isomerization rxn,

A B, is to be carried out in a CSTR. Species A enters the
reactor at FA0 = 0.4 mol/s.
1. Using the obtained kinetic data, calculate the volume necessary to
achieve 80% conversion in a CSTR.
FA0 X
V
rA exit

The previously discussed rxn is to be carried out in a CSTR. Species

A enters the reactor at FA0 = 0.4 mol/s.
2. Shade the area that would give
the CSTR volume necessary to
achieve 80% conversion.
FA0
V X
rA
exit
The previously discussed rxn is to be carried out in a CSTR. Species

A enters the reactor at FA0 = 0.4 mol/s.
2. Shade the area that would give
the CSTR volume necessary to
achieve 80% conversion.
FA0
V X
rA
exit

The CSTR volume necessary to achieve X = 80% is 6.4 m3.

This volume corresponds to a reactor about 1.5 m in diameter
and 3.6 m high.
It's a large CSTR, but this is a gas-phase reaction, and CSTRs
are normally not used for gas-phase reactions.
CSTRs are used primarily for liquid-phase reactions
Isothermal gas-phase
Example 2-3 Sizing a PFR isomerization rxn: A B.
The previously discussed rxn is to be carried out in a PFR. Species A

enters the reactor at FA0 = 0.4 mol/s.
1. Shade the area in the FA0/rA vs. X
figure that would give the PFR
volume necessary to achieve
80% conversion.
X
FA0
V r
0
dX
A

Example 2-3 Sizing a PFR

1. Shade the area in the FA0/rA vs. X
figure that would give the PFR
volume necessary to achieve
80% conversion.
X
FA0
V r
0
dX
A

2. Use analytical integration to determine the PFR volume necessary
to achieve 80% conversion.
X
FA0
V r
0
dX
A

Levenspiel Plot
10
y = 83.631x5 - 116.76x4 + 64.301x3 - 11.822x2 + 2.7181x + 0.8868
FA0/-rA, m3 8 R = 1
0
0 0.2 0.4 0.6 0.8 1
Conversion X
By performing analytical integration, VPFR = 2.148 m3.
X
FA0
V r
0
dX
A

3. Use a numerical integration method to determine the PFR volume
necessary to achieve 80% conversion. (see Appendix A.4)
X
FA0
V r
0
dX
A

The PFR reactor volume necessary to achieve 80% conversion is

2.165 m3 (using five point quadrature formula)
This volume could result from a 0.1 m-diameter tubular reactor
with a length of 276 m!
or a more realistic arrangement from a bank of 100 PFRs
that are each 0.1 m in diameter with a length of 2.76 m.
(where each PFR processes FA0/100 mol/s)

4. Make qualitative sketches of the X & rA down the length
(volume) of the reactor.
X
FA0
V r
0
dX
A

rA decreases as we move down the reactor while X increases.

These plots are typical for reactors operated isothermally.

5. Graphically compare the volumes of a CSTR & PFR required for the
same job (X=80%). Also plot rA vs X.
Example 2-4 Comparing CSTR and PFR Sizes
For isothermal reactions greater than zero order, the CSTR V

will usually be greater than the PFR V for the same X and
reaction conditions (T, Fj, etc.). Why?
That is because the CSTR is always operating at the lowest rxn
rate.
The PFR on the other hand starts at a high rate at the entrance
and gradually decreases to the exit rate.
Thereby, PFR requires less V because the volume is inversely
proportional to the rate.
However, for autocatalytic rxns, product-inhibited rxns, and
nonisothermal exothermic reactions, these trends will not always
be the case, as we will see in Chapters 7 and 8.

2.5 Reactors in Series
Many times, reactors are connected in series so that the exit

stream of one reactor is the feed stream for another reactor.
Many times, reactors are connected in series so that the exit

stream of one reactor is the feed stream for another reactor.
For such cases, to speed calculations, Xi is defined as
total moles of A reacted up to point i F FAi
Xi A0
moles of A fed to the first reactor FA0
FAi FA0 1 X i Reactors in Series
Caution: this definition can only be used when the feed

stream only enters the first reactor in the series and there are
no side streams either fed or withdrawn.

e.g., X3 is the total conversion achieved by all the three reactors

To demonstrate these ideas, we will consider three different
schemes of reactors in series:
1. Two CSTRS 2. Two PFRs
3. A combination of PFRs & CSTRs in series.
2.5.1 CSTRs in Series
Write the design equation for each of the shown reactors:

Reactor 1:
FA0
V1 X1
rA 1
Reactor 2:
FA0
V2 X 2 X 1
rA 2
Recall that: rA1 is evaluated at X1 while rA2 is evaluated at X2

2.5.1 CSTRs in Series
Reactor 1:
FA0
V1 X1
rA 1
Reactor 2:
FA0
V2 X 2 X 1
rA 2
Recall that: rA1 is evaluated at X1 while rA2 is evaluated at X2
Example 2-5 Comparing Volumes of CSTRs in Series
For the two CSTRs in series, 40% conversion is achieved in the first
reactor. What is the volume of each of the two reactors necessary
to achieve 80% overall
conversion of the entering
species A.
FA0 FA0
V1
rA 1
X 1 V2 X 2 X 1
rA 2

V1=0.82 m3 , V2=3.2 m3 , V = V1+V2=4.02 m3

By comparison, V necessary to achieve X = 80% in one CSTR is:
FA0
V X 8.0 0.8 6.4 m3
rA
FA0 FA0
V1
rA 1
X 1 V2 X 2 X 1
rA 2
V1=0.82 m3 , V2=3.2 m3 , V = V1+V2=4.02 m3

By comparison, V necessary to achieve X = 80% in one CSTR is
V = 6.4 m3

V1=0.82 m3 , V2=3.2 m3 , V = V1+V2=4.02 m3

By comparison, V necessary to achieve X = 80% in one CSTR is
V = 6.4 m3
Approximating a PFR by a large number of CSTRs in series
Consider approximating a PFR with a number of small equal-

volume CSTRs of Vi in series.
We want to compare the total volume of all the five equally-
sized CSTRs with the volume of one plug-flow reactor for the
same conversion, say 80%.

Interesting observation!
To achieve X = 80%,
5 X Vi (CSTR) 1X V (PFR)
As we make the V of each CSTR smaller and increase the no. of

CSTRs, the total V of the CSTRs in series and the volume of the
PFR will become identical.
That is, we can model a PFR with a large number of CSTRs in
series.
2.5.2 PFRs in Series
We saw that two CSTRs in series gave a smaller total volume

that a single CSTR to achieve the same X.
Is this true for two PFRs connected in series?

Is that true for two PFRs

connected in series?
FA0 FA0 FA0

X2 X1 2 X
V
0
dX =
rA 0
dX
rA X1
dX
rA
It does not matter whether you

place two PFRs in series or have
one PFR.
The total reactor volume
required to achieve the same
conversion is identical.
Example 2-6 Sizing PFRs in Series
For the previously discussed rxn, calculate the reactor volumes V1

& V2 for the plug-flow sequence, shown above, when the
intermediate X is 40% and the final conversion is 80%.
(FA0 = 0.4 mol/s) Solution
V (m3) Num. Integ. An. Integ.
V1 0.551 0.549
X
FA0 V2 1.614 1.598
V r
0
dX
A
Vtot 2.165 2.417
V (one PFR) 2.165

2.5.3 Combinations of CSTRs & PFRs in Series
The final sequences we shall consider are combinations of CSTRs

and PFRs in series.
An industrial example:
2 CSTR + PFR in series.
This sequence is
used to dimerize
propylene into
isohexanes.
Example of dimerizing propylene into isohexanes:
A schematic of the industrial reactor system:

Write the design equation for each reactor in the shown

reactor system:
FA0
Reactor 1: V1 X1
rA 1
FA0
Reactor 2: V2 X 2 X 1
rA 2
FA0
X3
Reactor 3: V3 r
X2 A
dX

Assume that the presented dimerization rxn follows the same

kinetics as that of the previously discussed isomerisation rxn.
Shade the area in the Levenspiel Plot that would give the
volume of each of the shown reactors that are responsible to
achieve X1 = 0.4, X2 = 0.6, & X3 = 0.8

The FA0/-rA curves we have been using in the previous examples

are typical of those found in isothermal reaction systems.
We will now consider a real reaction system that is carried out
adiabatically.
Isothermal reaction systems are discussed in Chapter 4 while
adiabatic systems in Chapter 8.
Example 2-7 An adiabatic Liquid-Phase Isomerization
The isomerization of butane: was carried

out adiabatically in the liquid phase and the data in the shown
table were obtained:
Note:
1. Dont worry about how we got this data or why rA behaves as
such.
2. This is real data for a real rxn that was carried out adiabatically.

This rxn was carried out, on an industrial scale, adiabatically and

in the liquid phase in the shown reactor scheme. For the
specified conversions, calculate the volume of each of the
reactors in this scheme. The entering molar flow rate of n-
butane was fixed at 50 kmol/hr.
Solution:
V (m3) Value
V1 0.188
V2 0.380
V3 0.100
V tot 0.668

2.5.3 Comparing the CSTR and PFR Reactor

Volumes and Reactor Sequencing
Inspect the Levenspiel plot for the discussed adiabatic process.

Compare the VCSTR with VPFR for the conversions:
X= 0 to 0.2 , VCSTR < VPFR
X= 0.2 to 0.6 , VCSTR > VPFR
X=0.6 to 0.65 , VCSTR > VPFR
This will lead us to

questions regarding
sequencing of reactors.
2.5.3 Comparing the CSTR and PFR Reactor

Volumes and Reactor Sequencing
In the sequencing of reactors one is often asked:

Which reactor should go first to give the highest overall X ?
The answer is "It depends."
It depends not only on the shape of the Levenspiel plots (FA0/-rA
vs. X), but also on the relative reactor sizes.
Suppose you were given a Levenspiel plot for three reactors in
series along with their reactor volumes VCSTR1=3 m3, VCSTR2= 2
m3, & VPFR = I .2 m3 and asked to find the highest possible
conversion X. What would you do?

Suppose you were given a

Levenspiel plot for three
reactors in series along with
their reactor volumes
VCSTR1=3 m3, VCSTR2= 2 m3,
& VPFR = I .2 m3 and asked
to find the highest possible
conversion X. What would
you do?
The methods we used to calculate reactor volumes all apply,

except the procedure is reversed and a trial-and-error solution
is needed to find the exit overall X from each reactor.
Problem P2-5
You have a CSTR and a PFR
each with a volume of 1.6
m3. Use the given
Levenspiel plot to
calculate the X for each
of the reactors in the
following arrangement:
1. CSTR followed by PFR.
2. PFR followed by CSTR

X Value
CSTR X1 0.54
PFR X2 0.84
X Value X Value
CSTR X1 0.54 PFR X1 0.72
PFR X2 0.84 CSTR X2 0.86
CSTR followed by PFR PFR followed by CSTR

The previous examples show that if we know the molar flow

rate to the reactor and the rA vs. X, then we can calculate the
reactor volume necessary to achieve a specified conversion.
However, the rA does not depend on X alone.
It is also affected by the Cj0, T, & P (& catalytic activity for
catalyzed rxns)
So, the experimental data obtained in the laboratory and
presented earlier as rA vs. X are useful only in the design of
full-scale reactors that are to be operated at the identical
conditions as the laboratory experiments (Cj0, T, P).
However, such circumstances are seldom encountered and we
must revert to the methods that will be describe in Chapter 3 to
obtain rA = f(X).
It is important to understand that if the rA= f(X) is available,

one can design a variety of reactors or a combination of
reactors.
Ordinarily, laboratory data are used to formulate a rate law,
and then the reaction rate-conversion functional dependence is
determined using the rate law.
The preceding sections show that with the reaction rate-
conversion relationship, different reactor schemes can readily
be sized.
In Chapter 3, we show how we obtain this relationship between
reaction rate and conversion from rate law and reaction
stoichiometry.

2.6 Some Further Definitions
Before proceeding to Chapter 3, some terms and equations

commonly used in reaction engineering need to be defined.
2.6.1 Space Time
V

0
The space time is the time necessary to process one reactor
volume of fluid based on entrance conditions.
If 0 = 0.1 m3/s,
then = 2 s
The time it takes for this fluid to enter the reactor completely is
the space time.
It is also called the holding time or mean residence time.

V
2.6.1 Space Time
0
In the absence of dispersion (Chap. 14), the space time is equal

to the mean residence time in the reactor, tm.
This time is the average time the molecules spend in the reactor.

2.6.1 Space Velocity
0 1
SV SV
V
The space velocity indicates how many reactor volumes of feed
can be treated in a unit time.
If 0 = 0.1 m3/s,
then SV = 0.5 s-1
For the , the 0 is measured at the entrance conditions, but for

the SV, other conditions are often used.
2.6.1 Space Velocity
The two SV commonly used in industry are the liquid-hourly

space velocity (LHSV) and gas-hourly space velocity (GHSV).
The 0 in the LHSV is frequently measured as that of a liquid
feed rate at 60F or 75F, even though the feed to the reactor
may be a vapor at some higher temperature.
The gas volumetric flow rate, 0, in the GHSV is normally
measured at STP.
0 liquid 0 STP
LHSV GHSV
V V

In Summary
We have seen that in the design of reactors that are to be
operated at conditions (e.g., T & Cj0) identical to those at which
the reaction rate data were obtained, we can size both CSTRs &
PFRs alone or in various combinations.
In principle, it may be possible to scale up a laboratory-bench or
pilot-plant reaction system solely from knowledge of rA as a
function of X or CA.
However, for most reactor systems in industry, a scale-up process
cannot be achieved in this manner because knowledge of rA
solely as a function of X is seldom, if ever, available under
identical conditions.
In Summary
In Chapter 3, we shall see how we can obtain rA= f(X) from

information obtained either in the laboratory or from the
literature.
This relationship will be developed in a two-step process.
In Step 1, we will find the rate law that gives the rate a function
of concentration.
In Step 2, we will find the concentrations as a function of X.
Combining Steps I and 2 in Chapter 3, we obtain rA=f(X).
We can then use the methods developed in this chapter along
with integral and numerical methods to size reactors.

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Dr.

Shaker Haji, University of Bahrain 2/26/2012

CHEMICAL REACTOR DESIGN

2 Conversion & Reactor Sizing

CHENG 323: Chemical Reactor Design 1

2.1 Definition of Conversion

In defining conversion, we choose one of the reactants,

CHENG 323: Chemical Reactor Design 2

2.1 Definition of Conversion

The conversion is defined as:

For irreversible rxns, the max. conversion is 1.

2.2 Batch Reactor Design Equations

In most batch reactors, the longer a reactant stays in the

CHENG 323: Chemical Reactor Design 3

2.2 Batch Reactor Design Equations

dN A Differential Form of Batch Mole Balance Eq.

dX Differential Form of Batch Design Eq.

2.3 Design Equations for Flow Reactors

For a batch reactor, X increases with time spent in the reactor.

CHENG 323: Chemical Reactor Design 4

2.3 Design Equations for Flow Reactors

Recall that: FA0 C A0 0

For liquid systems, CA0 is given is terms of molarity

2.3.1 Design Equation for CSTR

Starting from the general mole balance equation, derive the

Because the CSTR is perfectly mixed, the exit

CHENG 323: Chemical Reactor Design 5

2.3.2 Plug Flow Reactor (PFR)

We model the tubular reactor as having the fluid flowing

2.3.2 Plug Flow Reactor (PFR)

dFA Differential Form of PFR Mole Balance Eq.

dX Differential Form of PFR Design Eq.

To integrate the above Eq., we need to know the rA = f (X) [Chap 3]

CHENG 323: Chemical Reactor Design 6

2.3.3 Packed-Bed Reactor (PBR)

Packed-bed reactors are tubular reactors filled with

The differential form must be used when analyzing

2.4 Applications of the Design Equations

We run the experiment in a batch reactor in an

CHENG 323: Chemical Reactor Design 7

Recall the DE of CSTR & PFR:

To find V, which is more useful

This Fig. can be used to size flow

For reversible rxns, what is max X ? What is rA & necessary

CHENG 323: Chemical Reactor Design 8

In the following examples , we

Example 2-2 Sizing a CSTR

The previously discussed isothermal gas-phase isomerization rxn,

CHENG 323: Chemical Reactor Design 9

Example 2-2 Sizing a CSTR

The previously discussed rxn is to be carried out in a CSTR. Species

Example 2-2 Sizing a CSTR

The previously discussed rxn is to be carried out in a CSTR. Species

CHENG 323: Chemical Reactor Design 10

Example 2-2 Sizing a CSTR

The CSTR volume necessary to achieve X = 80% is 6.4 m3.

The previously discussed rxn is to be carried out in a PFR. Species A

CHENG 323: Chemical Reactor Design 11

Example 2-3 Sizing a PFR

The previously discussed rxn is to be carried out in a PFR. Species A

Example 2-3 Sizing a PFR

The previously discussed rxn is to be carried out in a PFR. Species A

CHENG 323: Chemical Reactor Design 12