CHE502

Reaction Engineering 1

TOPIC 4
DESIGN OF IDEAL
REACTOR FOR
SINGLE REACTION

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Course Learning Outcomes

At the end of this chapter, the student should be

able to:

1. Analyse the characteristic of the ideal reactors

according to the design equations.
2. Discuss and determine the design parameters
of reactor; space time, space velocity, holding
time
3. Compare reactors in term of its size/volume.

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Batch CSTR PFR

Ideal reactors are useful models which are easy to treat 5

 CSTR 3 units of PBR at an
manufacture of oil refinery
Batch polyethylene
manufacture of
colorants
http://www.essentialchemicalindustry.org/processes/chemical-reactors.html
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APPLICATION

Small scale production/one-off production

Pharmaceutical and fermentation

ADVANTAGES

Easy to clean

High conversion per volume

Flexibility of operation-same reactor can produce one product one

time and a different product the next
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APPLICATION

A production of where agitation is

required

Continuous production

ADVANTAGES

Easy to clean

Good temperature control

Low operating cost (labour)

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APPLICATION
APPLICATION ADVANTAGES
Production of large scale
High conversion per volume
Provide your answer
Production with fast
reactions/high temperature

Both homogenous and

ADVANTAGES heterogeneous reaction
Low operating cost and
good heat transfer
Continuous production

Provide your answer

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IMPORTANT TERMINOLOGIES
1. Rate of reaction, rA (mol/dm3·s)
2. Conversion, X (%)
3. Reactor volume, V (dm3)
4. Volumetric flowrate, υ (dm3/s)
5. Concentration, C (mol/dm3)
6. No of mol, N (mol) or molar flowrate, F (mol/s)

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 GENERAL MOLE BALANCE
EQUATION
• Equation of mole balance on species j at any time (t) :
Rate of Rate of Rate of Rate of
flow of j flow of j generation of j accumulation
into ― out of
+ by chemical
= of j within
system system reaction within system
system

FAo, Rate of flow in FA, Rate of flow out

SYSTEM

GA, Rate of
generation/
consumption

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 In – Out + Generation = Accumulation
dN A
FAo − FA + G A =
dt

where ∫
G A = rA dV

• Thus,

dN A
∫
FAo − FA + rAdV =
dt Eq (4.1)

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BATCH REACTOR
• Rules :
a. Has neither flow in nor flow out of reactant or products while
the reaction is being carried out :
FAo = FA = 0
b. Operate at unsteady state :
dN A
Accumulation =
dt
• Assumptions :
a. The reaction is perfectly mixed, thus no variation in the rate
of reaction throughout the reactor volume.

∫
G A = rAdV = rAV 13
• Therefore, design equation for batch reactor :
dN A
∫
FAo − FA + rAdV =
dt
dN A Eq (4.2)
rAV =
dt

• Rearrange and integrate : NA dN A

t= ∫
N Ao rAV
Eq (4.3)

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• Design equation in term no of mol (N) :

If the rate law is first order : −rA = kC A

dN A
rAV = −kC AV = −kN A = where N A = C AV
dt
Rearrange and integrate :

t1 1 NA 1
∫to dt = − k ∫N Ao N A dN A
1  NA 
t = − ln   Eq (4.4)
k  N Ao 

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• Design equation in term of concentration (C) :

If the rate law is first order : −rA = kC A

dN A
rAV = −kC AV =
dt
d ( C AV ) VdC A N A = C AV
−kC AV = = where
dt dt
Rearrange and integrate :
1 CA 1
dC A t=− ∫ dC A
dt = k C Ao C A
−kC A
t1 1 CA 1 1  CA 
∫to dt = − k ∫CAo C A dC A t = − ln  
k  C Ao  Eq (4.5)
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• Design equation in term of conversion (X) :

• If the rate law is first order : −rA = kC A

dN A
rAV = −kC AV =
dt
d ( N Ao − N Ao X ) N dX
−kC AV = = − Ao where N A = N Ao − N Ao X
dt dt

N Ao dX where
−kC AV = −kN A = − C AV = N A
dt
Rearrange and integrate :
N Ao N Ao
kdt = dX = dX 1  1  Eq (4.6)
NA N Ao (1 − X ) t = ln 
t X k  (1 − X ) 
1 1
∫o k ∫o (1 − X )dX
dt =
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SUMMARY: DESIGN EQUATION

V
dN A dN A
= ∫ rAV = rAV
dt dt
0

Well mixed,

d  
NA
 Vo  dC A
= rAV = rAV
dt dt

In terms of conversion,

X
dX dX
N Ao = −rAV t = N Ao ∫
dt 0
− rAV
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Graphical representation of the performance equations for batch reactors, isothermal
and non-isothermal.

General case;

Constant-density systems only;

CHE502: Reaction Engineering 1

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• EXERCISE 1

Consider this elementary reaction: A → B

The reaction process was carried out in a constant volume of
reactor of 200 m3. Given k = 0.12 min-1.

a. Write down the rate equation for above reaction.

b. Calculate the time necessary to reduce the number of moles
of A in a batch reactor to 99% conversion.

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• EXERCISE 2
A 400 dm3 constant volume batch reactor is pressurised to
15 atm with a mixture of 60% A and 40% inert. The gas phase
reaction is carried out isothermally at 327°C. By assuming that
an Ideal Gas Law is valid :

a. Calculate number of moles of A in the reactor.

b. Calculate the initial concentration of A.
c. If the reaction is first order, and k = 0.0123 min-1, calculate
the time necessary to consume 80% of A.
(R = 0.082 dm3·atm/mol·K)

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CONTINUOUS STIRRED TANK REACTOR (CSTR)
• Rules :
a. Operate at steady state (i.e. condition do not change with
time) :
dN A
Accumulation = =0
dt

• Assumptions :
a. The reaction is perfectly mixed, thus no spatial variation in
the rate of reaction :

∫
G A = rAdV = rAV

• Therefore, design equation for CSTR :

dN A
∫
FAo − FA + rAdV =
dt 23
 FAo − FA
V= Eq (4.7)
−rA
• Design equation in term of conversion (X) :

FAo − FA FAo − ( FAo − FAo X )

V= =
−rA −rA
where FA = FAo − FAo X

FAo X
V= Eq (4.8)
(−rA )exitA

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• Design equation in term concentration (C) and volumetric
flowrate (υ) :

Substitute F = Cυ in Eq (4.7) :

υoC Ao − υ C A
V=
−rA

• For liquid phase with constant volume, υ = υo

υoC Ao − υ C A υoC Ao − υo (C Ao − C Ao X )
V= =
−rA −rA
C Aoυo X C A = C Ao − C Ao X
V= Eq (4.9) where
−rA
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• Design equation in term space time (τ) :
If the rate law is first order : −rA = kC A

From Eq (4.9), C Aoυo X C Aoυo X

V= =
kC A kC Ao (1 − X )
V
Rearrange and substitute τ= in Eq above with υ = υo
υ
V X
τ= = Eq (4.10)
υ k (1 − X )

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SUMMARY: DESIGN EQUATION

Design equation FAo − FA

V=
− rA

FAo X
In terms of conversion V=
− rA
 FAo 
 
 −rA 

Area = V
Reactor sizing, the volume of CSTR can
be calculated from F vs X
Ao
− rA X
XA

Levenspiel Plot 27
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• EXERCISE 3
The following reaction takes place in a CSTR:
A→B
Pure A is fed to the reactor with molar flowrate is 10
mol/min and concentration of A is 2 mol/dm3. Calculate the
conversion of the reaction if the volume of the reactor is
500 dm3. Given k = 0.1/min.

• EXERCISE 4
A gaseous feed of pure A (1 mol/L) enters a CSTR (2 L)
and reacts as follows :
A → B ─rA = 0.05CA2 mol/L·s
Calculate the feed rate (L/min) for an outlet concentration,
CA = 0.5 mol/L. Assume the reactor is constant volume.
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• EXERCISE 5
The elementary liquid phase reaction:
2A → B
is carried out at isothermally in a CSTR. Pure A enters the
reactor at 30 dm3/s and 0.2 mol/dm3.
i. Calculate the CSTR volume necessary to achieve 88%
conversion when k = 10 dm3/mol·s.
ii. Determine the space time for this reaction

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PLUG FLOW REACTOR (PFR)
• Rules :
a. Operate at steady state (i.e. condition do not change with
time) :
dN A
Accumulation = =0
dt

• Assumptions :
a. The concentration various continuously in the axial direction
through the reactor.
b. No radial and spatial variation in reaction rate.
Thus,

GA = ∫ rA dV = rA ∆V
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 where the differential volume, ∆V, is shown below.

FA
FAo ∆V FA FA

V V+∆V

• Therefore, design equation for PFR :

dN A
FAo − FA + ∫ rA dV =
dt
FA V − FA V +∆V + rA ∆V = 0

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Dividing by ∆V and rearrange :

 FA V +∆V − FA 
⇒ V
 = rA
 ∆V 
The term in brackets resembles the definition of the derivative

 f ( x + ∆x) − f ( x)  df
lim 
∆x → 01  ∆x  =
 dx
Taking the limit as ∆V approaches zero, therefore :

dFA
= rA Eq (4.11)
dV

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Rearrange and integrate :

d ( FAo − FAo X ) dX
= − FAo = rA
dV dV
X
dX FA = FAo − FAo X
V = FAo ∫ Eq (4.12) where
o
−rA

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• Design equation in term conversion (X) :
If the rate law is first order : −rA = kC A
For liquid phase with constant volume, υ = υo, from Eq (4.11),
d ( FAo − FAo X ) F dX
−kC A = = − Ao
dV dV where FA = FAo − FAo X
C Aoυo dX
kC Ao (1 − X ) = where C A = C Ao − C Ao X and FAo = C Aoυo
dV
υ
Rearrange and integrate : dV = dX
k (1 − X )
V
υ X
1
∫ dV =
o
∫
k X o (1 − X )
dX

υ
 1 
V = ln 
k  (1 − X )  Eq (4.13)
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For gas phase with variable volumetric flowrate, υ ≠ υo,
from Eq (4.11) :
d ( FAo − FAo X ) FAo dX where FA = FAo − FAo X
−kC A = =−
dV dV
C Ao (1 − X ) FAo dX
k =
 Po   T  dV
(1 + ε X )    
 P   To 

where C Ao (1 − X )  P   To  with P = P and T = T

CA =    o o
(1 + ε X )  Po   T 

C Ao (1 − X ) FAo dX
Thus, k =
(1 + ε X ) dV
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Rearrange and integrate :

FAo (1 + ε X ) (1 + ε X )
V X
FAo
dV = dX = ∫ dV = ∫X (1 − X ) dX
kC Ao (1 − X ) o
kC Ao o

FAo  1  Eq (4.14)
V=
kC Ao (1 + ε ) ln (1 − X ) − ε X 
 

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• Design equation in term concentration (C) :
If the rate law is first order : −rA = kC A
For liquid phase with constant volume, υ = υo, from Eq (4.11),

d (C Aυ ) dC A FA = C Aυ
−kC A = =υ where
dV dV
Rearrange and integrate :
CA
υ V
υdC A
dV = dC A = ∫ dV = ∫
−kC A o
− k C Ao
CA
υ  C Ao 
V = ln   Eq (4.15)
k  CA 
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• Design equation in term space time (τ) :
For liquid phase with constant volume, υ = υo and if the rate law
is first order : −rA = kC A , from Eq (4.15),
υ C Ao 
V = ln  
k  CA 

Rearrange and integrate :

1  C Ao 
V
τ = = ln  
υ k  CA  Eq (4.16)

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SUMMARY: DESIGN EQUATION
dFA
Design equation = rA
dV

X
dX
In terms of conversion
V = FAo ∫
o
−rA

 FAo 
 
 −rA 

Reactor sizing, the volume of CSTR can

be calculated from F vs X
Ao
− rA
XA

Levenspiel Plot 41
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CHE502: Reaction Engineering 1

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CHE502: Reaction Engineering 1

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• EXERCISE 6
The liquid reaction process was carried out in PFR reactor.
Assume the reaction is an elementary with k = 0.025/min. The
entering volume flowrate is 6 m3/min. Calculate the volume
necessary to achieve 70% conversion of the reactant.

• EXERCISE 7
The homogenous gas decomposition of phosphide :
4PH3(g) → P4(g) + 6H2
proceeds at 700˚C with the first order rate : -rPH3 = kCPH3
with k = 10/hr. Determine the size of PFR operating at 700°C
and 500 kPa can produces 85% conversion of a feed consisting
of 30 mol of pure phosphide per hour.
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 Summary of Reactors Mole Balances

Mole Balance
Differential Algebraic Form Integral Form
Equation

dN A NA
= rAV dN A
BATCH
dt
t=
∫
N Ao
rAV

CSTR V=
( FAo − FA )
─ ─
− rA
FA
dFA dFA
PFR
dV
= rA V =
∫
F Ao
rA

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Steps for isothermal reaction design algorithm for mole balance :

1. Mole Balance : Apply mole balance to specific reactor design

equation.
2. Rate Law : Determine the rate law in term of concentration of
reacting species (Note: check the unit of k to verify!).
3. Stoichiometry : Use stoichiometry to express concentration as
a function of conversion.
4. Combine : Combine mole balance, rate law and stoichiometry
equations.
5. Evaluate : Evaluate all the combined steps with the givens
information.

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 CSTR PFR

V = 6.4 m3 V = 2.165 m3

- CSTR volume will usually be greater than that of PFR for the same conversion and
reactions condition
- Why?
- CSTR always operates at a lowest reactant
- PFR starts at a high concentration at the entrance and gradually decreases to the exit
concentration
- PFR requires less volume ; volume is inversely proportional to the rate
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Rectangular area Area under a curve

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 Example:
A B

The reaction is to be carried out in a reactor at molar flowrate of 0.4 mol/s. Compare the
volume of reactor (between CSTR and PFR) to achieve 80% conversion for each reactor.

X -rA (mol/m3.s)
0 0.45
0.1 0.37
0.2 0.3
0.4 0.195
0.6 0.113
0.7 0.079
0.8 0.05

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Space time, τ is obtained by V
dividing reactor volume by the τ=
volumetric flow rate entering υo
the reactor

Time taken for fluid to enter

reactor based on entrance
condition – volume and
volumetric rate

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• Space velocity, SV is defined as
SV =
υo 1
=
V τ
υ |
LHSV = o liquid

GHSV =
υo |ST P
V

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For Batch reactor

dC A
= rA
dt
CA
dC A
dt = ∫ r
C Ao A

C Ao
dC A
t= ∫ − rA
CA

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For CSTR/MFR,
FAo − FA
V=
− rA

FAo − FA
V
=
υo υo
υo − rA

τ = C Ao − C A
− rA

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 dFA
dV =
For PFR
rA
dCA
dτ =
rA
X
dX
V = FAo ∫
0 − rA
X
dX
τ = C Ao ∫
0− rA

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 dFA
dV =
For PFR
rA
dCA
dτ =
rA
X
dX
V = FAo ∫
0 − rA
X
dX
τ = C Ao ∫
0− rA

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THANK YOU

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