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)
Fundamental understanding:
Mole Balance
Conversion & Reactor Sizing
Rate Laws & Stoichiometry
Isothermal Reactor Design
More on..
Multiple Reaction
Steady State Heat Effect
CD Tour
MathCAD
Polymat
ITK-330
Chemical Reaction Engineering
Basic Concepts
Dicky Dermawan
Mole Balance
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
XA
N A0 N A
N A0
N A N A 0 (1 X)
dN A N A 0 dX
dN A
dX
rA V N A 0
rA V
dt
dt
t N A0
1
dX
rA V
FA 0 FA
XA
FA 0
FA FA 0 (1 X)
dFA FA 0 dX
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
Reactor in Series
X2
VPFR
1
FA 0
dX
rA
X1
VCSTR
X 2 X1
FA 0
rA
0.2
0.4
0.5
0.6
0.8
0.9
10
16.67
50
50
50
12.5
9.09
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):
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
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
NF
V
Thus
1 y A0
d
a
c
a
b
a
FT
1 X
FT 0
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