ITK-330

Chemical Reaction Engineering

Introduction
Dicky Dermawan
www.dickydermawan.net78.net
dickydermawan@gmail.com

Introduction:
Traditional Process Scheme

Raw Material

Product
Pretreatment

Chemical Reactor

Post treatment

By product
Recycle
Utility
Incl. Waste
Treatment

PROCESS

Waste

References
Fogler HS, Elements of Chemical Reaction
Engineering, 4th ed., Prentice (1999)
Levenspiel O, Chemical Reaction
Engineering, 2nd ed., Wiley (1972)

Material Covered by ITK-330

Fundamental understanding:

Mole Balance
Conversion & Reactor Sizing
Rate Laws & Stoichiometry
Isothermal Reactor Design

More on..

Multiple Reaction
Steady State Heat Effect

Score & Grading

20 4 all homework & quiz

25 4 1st midterm exam
25 4 2nd midterm exam
30 4 final term examination
A 4 74.5 ++
B 4 59.5 ++
C 4 49.5 ++
D 4 39.5 ++

How 2 Master CRE

What will be important in the near future

CD Tour

Intro 2 Auxiliary: Computer Program

MathCAD
Polymat

ITK-330
Chemical Reaction Engineering

Basic Concepts
Dicky Dermawan

Mole Balance

In Out + Generation = Accumulation

Reactor Performance Equation

Using Performance Equations:

Sample Problem P1-12C
The gas phase reaction: A B+C
Is carried out isothermally in a 20 L constant-volume batch reactor. Twenty
moles of pure A is initially placed in the reactor. The reactor is well mixed.
a.
If the reactor is first order: -rA = k.CA with k = 0.865 min-1, calculate the
time necessary to reduce the number of moles of A in the reactor to 0.2
mol
b.

If the reaction is second order:

-rA = k.CA2 with k = 2 L.mol-1.min-1
calculate the time necessary to consume 19.0 mol of A

c.

If the temperature is 127oC, what is the initial total pressure? What is the
final total pressure assuming the reaction goes to completion?

2
Conversion & Reactor Sizing

Conversion & Reactor Sizing:

Batch Systems
Conversion of A

Number of A reacted ( consumed)

Number of A fed

Moles of A consumed = Moles of A fed Moles of A IN the reactor

XA

N A0 N A
N A0

N A N A 0 (1 X)
dN A N A 0 dX

Batch reactor performance equation

dN A
dX
rA V N A 0
rA V
dt
dt
t N A0

1
dX
rA V

Conversion & Reactor Sizing:

Flow Systems
Conversion of A

Number of A reacted ( consumed) per unit time

Number of A fed per unit time

FA 0 FA
XA
FA 0

FA FA 0 (1 X)
dFA FA 0 dX

PFR performance equation

dFA
rA
dV

dX
FA0
rA
dV

VPFR FA 0
CSTR performance equation

VCSTR

F FA

A0
rA

VCSTR

1
dX
rA

X
FA 0
rA

Reactor Sizing:
Levenspiels Plot
In order to size a reactor, all we need is the reactor type and
relationship between rA and X

X2

VPFR

1
FA 0
dX
rA
X1

VCSTR

X 2 X1
FA 0
rA

In using these design equations, nothing needs to be assumed on

when, where, or how the reaction is carried out
but the actual shape of the curve depends on these

Reactor in Series
X2

VPFR

1
FA 0
dX
rA
X1

VCSTR

X 2 X1
FA 0
rA

Performance Equations in term of

Conversion

Application of the concept:

Sample Problem P2-6B
The exothermic reaction: A B+C
was carried out adiabatically and the following data recorded:

0.2

0.4

0.5

0.6

0.8

0.9

-rA [mol/(L.m in]

10

16.67

50

50

50

12.5

9.09

The entering molar flowrate of A was 300 mol/min

a.
What are the PFR and CSTR volumes necessary to achieve 40% conversion?
b.
Over what range of conversions would the CSTR and PFR volumes be
identical?
c.
What is the maximum conversion that can be achieved in a 10.5 L CSTR?
d.
What conversion can be achieved if A 7.2 L PFR is followed in series by a 2.4 L
CSTR?
e.
What conversion can be achieved if a 2.4 L CSTR is followed in series by a 7.2
L
f.
Plot the conversion and rate of reaction a function of PFR reactor volume up to
a volume of 10 L

Assignment:
For the irreversible gas-phase reaction: A 2 B
the following correlation was determined from laboratory data (the initial
concentration of A is 0.2 gmol/L):

The volumetric flow rate is 0,5 m3/h.

a. Over what range of conversions are the plug-flow reactor and CSTR
volumes identical?
b. What conversion will be achieved in a CSTR that has a volume of 90 L?
c. What plug-flow reactor volume is necessary to achieve 70%
conversion?
d. What CSTR reactor volume is required if effluent from the plug-flow
reactor in part (c) is fed to a CSTR to raise the conversion to 90%?
e. If the reaction is carried out in a constant-pressure batch reactor in
which pure A is fed to the reactor, what length of time is necessary to
achieve 40 % conversion?

Rate Law & Stoichiometry

Consideration..
Reactor sizing can be carried out when the function
is available
rA rA (X)
This function, as depicted in Levenspiel Plot, is specifically
dependent of reactor type & reaction conditions (temperature
profile, pressure, reactant ratio) and therefore limiting its use
From kinetic point of view: rA k(T) fn (C A , C B ,...)
N
Since C V (batch) or C A FA (continue), and, from the

definitions of conversion N A g1 (X) (batch) or FA g 2 (X)

(continue), therefore C A g(X)
Substitution of CA g A (X), CB g B (X), ....into rA k(T) fn (C A , C B ,...)
results rA rA (T, X), which, on specific temperature profile
gives rA rA (X)
The functions C j g j (X) can be derived using the concept of
stoichiometry
A

Stoichiometric Table
Consider aA bB
cC d D
A ba B
ac C da D

Taking A as basis
Species
A

Initially
(mol)
N A0

Change
(mol)
N A 0 X

N B0

C
D

N C0
N D0

N A 0 X
ac N A 0 X
da N A 0 X

I (inerts)

N I0

Totals

N T0

b
a

NA

N B N B 0 ba N A 0 X

N C N C0

yj

NT

C
a

N A0 X

N D N D 0 da N A 0 X
N I N I0
N T N T0 N A0 X

N T0 N A0 X
NT

1 y A0 X
N T0
N T0
y A0
Nj

Remaining
(mol)
N A0 N A0 X

NT
1 X
N T0

da ac ba 1

Batch Systems

Expressing Concentrations
For Constant Volume Systems
CA

NA
V

N A0 N A0 X
V0

C A C A 0 (1 X)

b
b
N B0 N A 0 X B N A 0 N A 0 X
N
b
a
a
CB B

C B C A 0 ( B X )
V
V0
V0
a

N j0
NA0

c
C C C A 0 ( C X )
a
C D C A 0 ( D

d
X)
a

C I C A0 I

C j C A 0 ( j j X )

Batch Systems

Cj

Nj
V

Expressing Concentrations
Cj

Nj
V

NA
pA C y A P
For Ideal Gas:
A
pA V NA R T
CA
RT
V
RT
P V NT R T
P0 T N T
P T
V V0
V V0 0 1 X
P0 V0 N T 0 R T0
P T0 N T 0
P T0

Thus CA

N A 0 (1 X)
NA
1 X P T0

CA CA0

P T
V
1 X P0 T
V0 0 (1 X)
P T0

b
b
N A0 B X
N B0 N A 0 X
B X
N
a

a
a P T0
CB B

CB CA0
V V P0 T (1 X) V P0 T (1 X)
1 X P0 T
0
0
P T0
P T0

c
C X
a P T0
CC C A 0
1 X P0 T
d
D X
a P T0
CD CA0
1 X P0 T

CI CA0

I
P T
0
1 X P0 T

j j X P T0
C j CA0

1 X P0 T

For Flow Systems

NF
V

Thus

1 y A0
d
a

c
a

b
a

FT
1 X
FT 0

For Constant Flow

Systems
For Ideal Gas Systems

j
Cj

Cj

yj

Fj
FT

Fj0
FA 0
Fj

FA 0 ( j j X)

yj P
RT

C A 0 ( j j X )

P0 T
0 1 X
P T0

Fj0 ( j j X)
j j X P T0
Cj
CA0

(1 X) P0 T
1 X P0 T
0
P T0
Fj

Example of Expressing
rA=rA(X)
Consider 2 SO2 + O2 > 2 SO3
The rate law: rA = k.CSO2.CO2
Taking SO2 as basis: SO2 +1/2 O2 > SO3
CSO 2

rA = =rA(X)

1 1 12 12

FSO 2 ,0 (1 X)
1 X P T0

CSO 2 CSO 2 ,0

P0 T

X
P0 T
0 (1 X)
P T0
FSO 2

1
FSO 2 ,0 O 2 X

X
O2
FO 2
2

2 P T0
CO2

CO 2 CSO 2 ,0
P T

1 X
P0 T
0 0 (1 X)
P T0
rA = k.CSO2.CO2
1 X O2 1 X 2
2
T
P
2

0
rA k CSO 2 ,0
P T
1 X 2
0

Example 3-8
Calculating the Equilibrium Conversion
The elementary gas-phase reversible decomposition of nitrogen tetroxide,
N2O4, to nitrogen diokside, NO2,
N2O4 2 NO2
Is to be carried out at constant temperature & pressure.
The feed consists of pure N2O4 at 340 K and 2 atm.
The concentration equilibrium constant at 340 K is 0.1 mol/L
a.
Calculate the equilibrium conversion of N2O4 in a constant volume batch
reactor
b.
Calculate the equilibrium conversion of N2O4 in a flow reactor
c.
Express the rate of reaction solely as a function of conversion for a flow
system and for a batch system
Explain why is the equilibrium conversion in (a) & (b) are different

P3-14B
Reconsider the decomposition of nitrogen tetroxide in Example
3-8. The reaction is to be carried out in PFR and also in a
constant-volume batch reactor at 2 atm and 340 K.
Only N2O4 and an inert I are to be fed to the reactors.
Plot the equilibrium conversion as a function of inert mole
fraction in the feed for both a constant-volume batch
reactor and a plug flow reactor