ERT 316: REACTION ENGINEERING

CHAPTER 2
CONVERSION &
REACTOR SIZING

Lecturer: Miss Anis Atikah Ahmad

Email: anisatikah@unimap.edu.my
Tel: +604 976 8190

OUTLINE
Conversion
Batch Reactor Design Equation
Flow Reactors Design Equations

CSTR
PFR

PBR

Sizing Flow Reactors

Reactors in Series
Space Time
Space Velocity

1. CONVERSION

A+

b
c
d
B C+ D
a
a
a

Moles of A reacted
XA
Moles of A fed

A-->B, Xmax,irr = 1
A B, Xmax,rev = Xe

Moles of A reacted
XA

1. CONVERSION

Moles of A fed

N A0 N A
X
N A0

FA0 FA

FA0

2. BATCH REACTOR DESIGN EQUATION

Moles of A
reacted

N A0 N A
X
N A0

[Moles of A reacted/consumed] = [Moles of A fed]

[Moles of A reacted/consumed] =

Moles of A in
reactor at time t

[NA0]

Moles of A initially
fed to reactor at

[NA ]

[NA0 ]

NA

N A0

Moles of A reacted
Moles of A fed
[X]
Moles of A that
have been
consumed by
chemical reaction

[NA0 X]

t=0

(1

X)

2. BATCH REACTOR DESIGN EQUATION

Moles of A
reacted

N A0 N A
X
N A0

NA

NA0

NA0 X

Differentiating wrt time;

[1]

dN A
dX
0 N A0
dt
dt

Recall mole balance for batch reactor (Chapter 1);

Rearranging and substituting

N A0

dX
rAV
dt

dN A
rAV
dt

[2]

dN A
rAV
dt

into [2] ;

[Design Equation in
terms of conversion]

2. BATCH REACTOR DESIGN EQUATION

Design Equation (in terms of conversion, X ):

N A0

dX
rAV
dt

[3]

What is the time required to achieve a specific conversion?

Integrating [3] with limits (t=0, X=0; t=t, X=X )
X

dX
t N A0
0 rAV

2. BATCH REACTOR DESIGN EQUATION

For constant-volume batch reactor; V=V0

dN A
rAV
dt

1 dN A
rA
V0 dt

[ Design eq. from Chapter 1]

d N A / V0
rA
dt
dC A
rA
dt

[Rearranging]

[Re-write in terms
of concentration]

Moles of A
reacted

3. FLOW REACTORS DESIGN EQUATION

X
Moles of A reacted/consumed = Moles of A fed
time
time
=
Molar flow rate
at which A leaves
the system

[FA0]

Molar rate at which

A is fed to the
system

[FA ]

[FA0 ]

FA

F A0

FA0 FA

FA0

Moles of A reacted
Moles of A fed
[X]
Molar rate at which
A is consumed
within the system

[FA0 X]

(1

X)

3. FLOW REACTORS DESIGN EQUATION

FA

FA0

FA0 X

FA0 C A0 0

C A0

PA0
y P
A0 0
RT0
RT0
y P
0 C A0 0 A0 0
RT0

C A0
FA0

Partial
Pressure

3.1 CSTR
Recall Design Equation for CSTR (Chapter 1);

FA 0 F A
rA

Substituting

FA

[1]

FA0

FA0 X

into [1]

FA 0 F A 0 FA 0 X
V
rA
Rearranging;

FA0 X
V
rA

11

3.2 PFR
Recall Mole Balance for PFR (Chapter 1);

dFA

rA
dV
We know that

[1]

FA

FA0

FA0 X

[2]

Differentiating [2] wrt X

dFA
0 FA 0
dX

dFA FA0 dX

Substituting [3] into [1]

F A0

dX
rA
dV

[3]

12

[4]

3.2 PFR
FA 0

dX
rA
dV

[4]

Integrating [4] with limit V=0 when X=0;

X

dX
V FA 0
0 rA

13

3.3 PBR
Design equation for PBR;

FA 0

dX
rA'
dW

Catalyst weight ;
X

dX

rA'

W FA 0

Similar to that of
PFR except these
terms:

VW
-rA -rA

14

SUMMARY OF REACTOR MOLE

BALANCE
Reactor

Batch

Differential Form

N A0

CSTR

PFR

PBR

dX
rAV
dt
-

FA0

dX
rA
dV

FA 0

dX
rA'
dW

Algebraic Form

FA0 X
V
rA

Integral Form
X

dX
t N A0
0 rAV
X

dX
0 rA

V FA0

dX

rA'

W FA0

4. REACTOR SIZING: CSTR & PFR

With a given rA as a function of conversion, X, we can

size any type of reactor.
HOW???
Construct Levenspiel Plot
F /-r vs. X
A0
A
Volume

of the reactors can be represented as the

shaded areas in the Levelspiel Plots:

16

4. REACTOR SIZING

Consider a first order reaction;

A plot of 1/-rA vs. X can be constructed;

17

4. REACTOR SIZING

Use plot of 1/-rA vs

X to size flow
reactors for
different
entering molar
flow rates, FA0

Important Notes (For Irreversible Rxn,

Rxn A --> B+C):
1. If the reaction is carried out isothermally,
the rate is usually greatest at the start of the
reaction, when the
concentration is greatest [when X0, 1/-rA is small
(rA is big)].
infinite
volume is needed to
2. As XAn
-->
1, -rreactor
18
A --> 0, thus 1/-rA --> , V-->
reach complete conversion

4. REACTOR SIZING
Important Notes (cont):
(For Reversible Rxn,
Rxn A B+C):
1. The max conversion is the equilibrium
conversion, Xe.
2. At equilibrium, rA(net) 0.
X --> Xe, -rA --> 0, thus 1/-rA --> , V-->
An infinite reactor volume is needed to
reach Xe

19

FA0 X
VCSTR
4.1 REACTOR SIZING: SIZING A CSTR
rA
EXAMPLE
1

20

EXAMPLE
1

Calculate the volume to achieve 80% conversion in a CSTR. Given,

species A enters the reactor at a molar flow rate of 0.4 mol/s.
SOLUTION:
1.Find 1/rA at X=0.8

1

rA

0.8

1
m3 s

20
3
0.05mol / m s
mol

2. Calculate V.

FA0 X
V
rA
mol 20m 3 s

0.8 6.4m 3
0.4
s mol

21

4.1 SIZING A CSTR

EXAMPLE
1

X
rA
FA0/rA

Levelspiel Plot:
0
0.45
0.89

0.1
0.37
1.08

0.2
0.3
1.33

0.4
0.195
2.05

0.6
0.113
3.54

0.7
0.079
5.06

0.8
0.05
8.00

22

dX
VPFR FA0
4.2 REACTOR SIZING: SIZING A PFR
rA
0

Volume of a PFR can be calculated using

integration formulas:
Trapezoidal

Rule (2-point)
Simpsons One-Third Rule (3-point)
Simpsons Three-Eighths Rule (4-point)
Five-Point Quadrature Formula

23

4.2 REACTOR SIZING: SIZING A PFR

Trapezoidal Rule (2-point):

X1

h
X f X dX 2 f X 0 f X 1
0
where h X 1 X 0

Simpsons One-Third Rule (3-point):

X2

h
X f X dX 3 f X 0 4 f X 1 f X 2
0
X2 X0
where h
X1 X 0 h
2

24

4.2 REACTOR SIZING: SIZING A PFR

Simpsons Three-Eighths Rule (4-point):

X3

3
X f X dX 8 h f X 0 3 f X 1 3 f X 2 f X 3
0
X3 X0
where h
X 1 X 0 h X 2 X 0 2h
3

Five-Point Quadrature Formula:

X4

X0

f X dX

h
f X 0 4 f X1 2 f X 2 4 f X 3 f X 4
3

X4 X0
where h
4

25

4.2 SIZING A PFR

EXAMPLE
2

Calculate the volume to achieve 80% conversion in a PFR. Given,

species A enters the reactor at a molar flow rate of 0.4 mol/s.

26

4.2 REACTOR SIZING: SIZING A PFR

Recall the design equation of PFR:

X

VPFR

dX
FA0
rA
0

For X=0.8,
0.8

VPFR

dX
FA0
rA
0

27

4.2 SIZING A PFR

EXAMPLE
2

X
rA
FA0/rA

Levelspiel Plot:
0
0.45
0.89

0.1
0.37
1.08

0.2
0.3
1.33

0.4
0.195
2.05

0.6
0.113
3.54

0.7
0.079
5.06

0.8
0.05
8.00

28

4.2 SIZING A PFR

Recall 5-Point Quadrature Rule:

X4

h
X f X dX 3 f X 0 4 f X1 2 f X 2 4 f X 3 f X 4
0
X4 X0
where h
4

Find h (X):

0.8 0
h
0 .2
4
X 0 0, X 1 0.2, X 2 0.4, X 3 0.6, X 4 0.8

29

4.2 SIZING A PFR

EXAMPLE
2

X
rA
FA0/rA

Levelspiel Plot:
0
0.45
0.89

0.1
0.37
1.08

0.2
0.3
1.33

0.4
0.195
2.05

0.6
0.113
3.54

0.7
0.079
5.06

0.8
0.05
8.00

30

4.2 SIZING A PFR

Find V:

X
V
3

FA0
FA0
FA0
FA0
FA0
4
2
4

r
(
X

0
)

r
(
X

0
.
2
)

r
(
X

0
.
4
)

r
(
X

0
.
6
)

r
(
X

0
.
8
)
A
A
A
A
A

Substituting the numerical values:

0.2
V 0.89 41.33 2 2.05 4 3.54 8.0 m3
3

2.165m 3
--> PFR with volume of 2.165 m3 is required
to reach 80% conversion

31

4.3 COMPARING VOLUME OF CSTR &

PFR

Difference btwn CSTR &

PFR volumes=4.235m3

32

4.3 COMPARING VOLUME OF CSTR &

PFR

VCSTR > VPFR for the same conversion & rxn condition.
WHY???
33

5. REACTORS IN SERIES

The exit stream of one reactor is fed to the next one

Total moles of

A reacted up to po int i

Xi
Moles of

A fed to the first reactor

FA0 FAi
Xi
FA0
FAi FA0 FA0 X i

34

5.1 CSTR IN SERIES

Reactor 1:
Mole Balance:

(1)

In Out + Generation = 0
FA0 FA1 + rA1V1 = 0 [1]

(2)

The molar flow rate of A at point 1:

FA1 = FA0 FA0 X1

[2]

Combining [1] & [2]:

1
X 1
V1 FA0
rA1

35

5.1 CSTR IN SERIES

Reactor 2:
Mole Balance:

(1)

In Out + Generation = 0
FA1 FA2 + rA2V2 = 0 [3]

(2)

The molar flow rate of A at point 2:

FA2 = FA0 FA0 X2

[4]

Expressed in
eq [2] & [4]

Combining [3] & [4]:

FA 2 FA1 FA1 FA 2
V2

rA 2
rA 2

[5]

36

5.1 CSTR IN SERIES

FA1 = FA0 FA0 X1 [2]

(1)

FA2 = FA0 FA0 X2 [4]

FA1 FA 2
V2
rA 2

[5]

(2)

Substituting [2] &[4] into [5];

FA0 FA0 X 1 FA0 FA0 X 2

V2
rA 2
FA0 X 1 FA0 X 2
FA0
X 2 X1

rA 2
rA 2

37

5.1 CSTR IN SERIES

EXAMPLE
3

X
[FA0/-rA]
(m3)

0.0
0.89

0.1
1.08

0.2
1.33

0.4
2.05

0.6
3.54

0.7
5.06

0.8
8.0

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
entering species?

38

EXAMPLE
3

X
[FA0/-rA]
(m3)

0.0
0.89

0.1
1.08

0.2
1.33

0.4
2.05

0.6
3.54

0.7
5.06

0.8
8.0

For reactor 1, X = 0.4

1
X 1
V1 FA0
rA1
FA0

rA1

X1

2.05m 3 0.4 0.82m 3

X 0.4

For reactor 2, X = 0.8

FA0

V2
rA 2

X 2 X1

Total V= (0.82 + 3.2)m3

= 4.02 m3

X 0.8

8.0m 3 0.8 0.4 3.2m 3

39

EXAMPLE
3

5.1 CSTR IN SERIES

Levenspiel Plot of CSTR in series

V1

V2

40

5.2 PFR IN SERIES

V1
X2

X1

X2

dX
dX
dX
0 FA0 rA 0 FA0 rA 0 FA0 rA

V2

The overall conversion of two PFRs in series is the same

as ONE PFR with the same total volume.

V1, PFR

V2, PFR

41

5.2 PFR IN SERIES

EXAMPLE
4

X
[FA0/-rA]
(m3)

0.0
0.89

0.1
1.08

0.2
1.33

0.4
2.05

0.6
3.54

0.7
5.06

0.8
8.0

Calculate the reactor volume V1 and V2 for the plug-flow

sequence shown below when the intermediate conversion
is 40% & the final conversion is 80%.

42

X
[FA0/-rA]
(m3)

0.0
0.89

0.1
1.08

0.2
1.33

0.4
2.05

0.6
3.54

0.7
5.06

0.8
8.0

Using Simpsons One-Third Rule;

X2

f X dX

X0

h
f X 0 4 f X1 f X 2
3

X2 X0
where h
X1 X 0 h
2

For reactor 1, X=0.2, X0 = 0, X1 = 0.2, X2 = 0.4

FA0
FA0
dX X FA0
V1 FA0

rA
3 rA 0
rA 0.2 rA 0.4
0
0.4

0.2
3
3

0.89 41.33 2.05 m 0.551m

3

43

X
[FA0/-rA]
(m3)

0.0
0.89

0.1
1.08

0.2
1.33

0.4
2.05

0.6
3.54

0.7
5.06

0.8
8.0

For reactor 2, X=0.2, X0 = 0.4, X1 = 0.6, X2 = 0.8

FA0
FA0
FA0
dX X
V2 FA0

rA
3 rA 0.4
rA 0.6 rA 0.8
0.4
0.8

0.2
2.05 4 3.54 8.0 m3 1.614m3

3
Total volume;

V V1 V2 0.551 1.614m 3 2.165m 3

44

5.3 COMBINATION OF
CSTR & PFR

V1,CSTR

FA0 X 1
V1
rA1

X1
X2

V2,PFR

V3,CSTR
X2

FA0
V2
dX
rA 2
X1

X3

FA0 X 3 X 2
V3
rA3

45

5.4 REACTOR SEQUENCING

Which sequence is better to obtain the highest overall
conversion?
OR

The BEST sequence of reactors depend on

1.Levenspiel Plot
2.Reactor Size

46

6. SPACE TIME

Measures entering
flow rate at the
entrance condition

Space time/Mean residence time :

time taken for a fluid to either completely

enter or completely exit the reactor

Volume

Volumetric Flowrate Entering The Re actor

Eg: If V=0.2m3, v0= 0.01m3/s, what is ?

Answer: = 20 s

47

7. SPACE VELOCITY, SV

Space velocity can be defined as:

0 1
SV

2 types of SV that is commonly used in industry:

Liquid-hourly

space velocity (LHSV) measures

liquid volumetric rate at 60F or 75F
Gas-hourly space velocity (GHSV)-measures gas
volumetric at standard temperature & pressure (STP)
48

SUMMARY

Conversion:
Batch reactor:

Flow Reactors

N A0 N A
X

N A0

Design equation:
Batch:

dX
t N A0
0 rAV

CSTR:
F X
V A0
rA

F A 0 FA

FA0

PFR:
X
dX
V FA0
0 rA

PBR:

W FA0

dX

'

r
0
A

Reactor in series:
Conversion:

FA0 FAi
Xi
FA0

CSTR in series:

FA0 X out X in
V
rA out

PFR in series:

X out

X in

FA0
dX
rA

49

EXERCISE
The irreversible gas-phase non-elementary reaction
A + 2B --> C
is to be carried out isothermally in a constant pressure batch reactor.
The feed is at a temperature of 227C, a pressure of 1013 kPa, and
its composition is 30% A and 60% B. Laboratory data taken
under identical conditions are as follows :
-rA (mol/dm3.s)

0.00001

0.000005

0.000002

0.000001

X volume necessary
0.0
0.3% conversion
0.6
(a) What is PFR
to0.15
achieve 30
for
an
entering flow rate of 2 m3/min ?
50

EXERCISE
(a) What is PFR volume necessary to achieve 30 % conversion
for an
entering flow rate of 2 m3/min ?
v0 2m 3 / min
Given:y A0 0.3
P
y P
We know that
and for gas
FA0 C A0 v0
C A0phase:
A0 A0 0
RT0
RT0
1. Find CA0

C A0

0.31013kPa
3

0
.
073
mol
/
dm
8.314kPa dm 3 / mol K 500.15 K

2. Find FA0

min
1000
dm
3
3

FA0 C A0 v0 0.073mol / dm 2m / min
2.43mol /51s
3
1m
60 s

3. Calculate VPFR using Integration Rule

X

dX
V FA0
0 rA

EXERCISE
-rA (mol/dm3.s)

0.00001

0.000005

0.000002

0.000001

0.0

0.15

0.3

0.6

FA0/-rA (dm3)

243000

486000

Using Simpson One-Third Rule:

X2

f X dX

X0

where h
h

1215000 2430000

h
f X 0 4 f X 1 f X 2
3

X2 X0
X1 X 0 h
2

0.3 0
0.15 X 0 0 X 1 0.15 X 2 0.3
2

dX X
FA0
FA0
FA0
V FA0

rA
3 rA 0.0
rA 0.15 rA 0.3
0
0.3

0.15

243000 4 486000 1215000 170100dm 3 170.1m3

3

EXERCISE
-rA (mol/dm3.s)

0.00001

0.000005

0.000002

0.000001

0.0

0.15

0.3

0.6

FA0/-rA (dm3)

243000

486000

1215000 2430000

(b) What is CSTR volume necessary to take the effluent from

PFR above and achieve 60% total conversion (based on
species A fed to the PFR)?

FA0=2.43 mol/s

VCSTR

X=0.3

FA0 X out X in
rA out

X=0.6

EXERCISE
FA0=2.43 mol/s

VCSTR

FA0 0.6 0.3

rA out

VCSTR

FA0

0.3
rA

X=0.3

X=0.6

X 0.6

0.3 2430000dm 3

729000dm 729m
3

54